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CAS 1216659-29-8 6-(5-Chloropyridin-2-yl)-7-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyrazin-5-yl piperazine-1-carboxylate hydrochloride molecular structure lightbox
CAS RN: 1216659-29-8

6-(5-Chloropyridin-2-yl)-7-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyrazin-5-yl piperazine-1-carboxylate hydrochloride

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250813 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1216659-29-8
  • Purity/Analytical Methods: >99.0%
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1216659-29-8 / [6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] piperazine-1-carboxylate;hydrochloride

Standard CAS: 1216659-29-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1216659-29-8
Multi CAS
No
Molecular Formula
C16H16Cl2N6O3
Molecular Weight
411.200000
Exact Mass
410.066094
SMILES
C1CN(CCN1)C(=O)OC2C3=NC=CN=C3C(=O)N2C4=NC=C(C=C4)Cl.Cl
InChI
InChI=1S/C16H15ClN6O3.ClH/c17-10-1-2-11(21-9-10)23-14(24)12-13(20-4-3-19-12)15(23)26-16(25)22-7-5-18-6-8-22;/h1-4,9,15,18H,5-8H2;1H
InChIKey
ICVDCBVWUQHQPB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.31
Rotatable bonds
2
H-bond acceptors
7
H-bond donors
1
Molar refractivity
99
TPSA
100.55

LogP / Solubility

WLOGP
1.65
MLOGP
1.48
XLogP3
1.65
Consensus LogP
1.59
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-3.94
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.06

Drug-likeness / Medicinal Chemistry

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

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