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CAS 1017606-66-4 Thieno[3,2-d]pyriMidin-4-aMine, N-[(1S)-2-[4-[(3,4-dichlorophenyl)sulfonyl]-1-piperazinyl]-1-Methylethyl]-7-Methyl- molecular structure lightbox
CAS RN: 1017606-66-4

Thieno[3,2-d]pyriMidin-4-aMine, N-[(1S)-2-[4-[(3,4-dichlorophenyl)sulfonyl]-1-piperazinyl]-1-Methylethyl]-7-Methyl-

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Batchno.20251130 2mg / 5mg Out of stock 5-7 business days Inquiry
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  • Product code: starshine_CAS1017606-66-4
  • Purity/Analytical Methods: >99.0%
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1017606-66-4 / N-[(2S)-1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]propan-2-yl]-7-methylthieno[3,2-d]pyrimidin-4-amine

LPA2-IN-1 | N-[1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]propan-2-yl]-7-methylthieno[3,2-d]pyrimidin-4-amine | HMS3740G17

Standard CAS: 1017606-66-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1017606-66-4
Multi CAS
Yes
Molecular Formula
C20H23Cl2N5O2S2
Molecular Weight
500.500000
Exact Mass
499.067023
SMILES
CC1=CSC2=C1N=CN=C2N[C@@H](C)CN3CCN(CC3)S(=O)(=O)C4=CC(=C(C=C4)Cl)Cl
InChI
InChI=1S/C20H23Cl2N5O2S2/c1-13-11-30-19-18(13)23-12-24-20(19)25-14(2)10-26-5-7-27(8-6-26)31(28,29)15-3-4-16(21)17(22)9-15/h3-4,9,11-12,14H,5-8,10H2,1-2H3,(H,23,24,25)/t14-/m0/s1
InChIKey
BPRNMVDTWIHULJ-AWEZNQCLSA-N
Synonyms
LPA2-IN-1 N-[1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]propan-2-yl]-7-methylthieno[3,2-d]pyrimidin-4-amine HMS3740G17

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
15
Fraction Csp3
0.4
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
1
Molar refractivity
126.9
TPSA
78.43

LogP / Solubility

WLOGP
4.11
MLOGP
3.66
XLogP3
4.3
Consensus LogP
4.02
Log S (ESOL)
-5.5
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.63
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.05
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.85

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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