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CAS 2870003-05-5 N,N-Bis[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]cyclopropanamine molecular structure lightbox
CAS RN: 2870003-05-5

N,N-Bis[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]cyclopropanamine

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2870003-05-5 / N,N-bis[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]cyclopropanamine

MFCD35146022 | SY465899 | N,N-Bis[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]cyclopropanamine

Standard CAS: 2870003-05-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2870003-05-5
Multi CAS
No
Molecular Formula
C21H29N3O2
Molecular Weight
355.500000
Exact Mass
355.225977
SMILES
CC1=CN=C(C(=C1OC)C)CN(CC2=NC=C(C(=C2C)OC)C)C3CC3
InChI
InChI=1S/C21H29N3O2/c1-13-9-22-18(15(3)20(13)25-5)11-24(17-7-8-17)12-19-16(4)21(26-6)14(2)10-23-19/h9-10,17H,7-8,11-12H2,1-6H3
InChIKey
XBKZLRPUNAJUGW-UHFFFAOYSA-N
Synonyms
MFCD35146022 SY465899 N,N-Bis[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]cyclopropanamine N,N-Bis[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]cyclopropanamine

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.52
Rotatable bonds
7
H-bond acceptors
5
Molar refractivity
102.8
TPSA
47.48

LogP / Solubility

WLOGP
3.89
MLOGP
3.44
XLogP3
3.1
Consensus LogP
3.48
Log S (ESOL)
-4.38
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.29
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.04
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.13

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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