(1R,5S)-3-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]-3-azabicyclo[3.1.1]heptan-6-amine

C18H18ClN7S — CID 146485611

IUPAC(1R,5S)-3-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]-3-azabicyclo[3.1.1]heptan-6-amine
SMILESNc1nccc(Sc2ccc3nc(N4C[C@H]5C[C@@H](C4)C5N)cnc3n2)c1Cl
InChIInChI=1S/C18H18ClN7S/c19-15-12(3-4-22-17(15)21)27-14-2-1-11-18(25-14)23-6-13(24-11)26-7-9-5-10(8-26)16(9)20/h1-4,6,9-10,16H,5,7-8,20H2,(H2,21,22)/t9-,10+,16?
InChIKeyHZNWRFAFSDEIMQ-BDTYORIJSA-N
MW399.91 g/mol
LogP2.59
Rot. Bonds3

About (1R,5S)-3-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]-3-azabicyclo[3.1.1]heptan-6-amine

(1R,5S)-3-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]-3-azabicyclo[3.1.1]heptan-6-amine (PubChem CID 146485611) has the molecular formula C18H18ClN7S and a molecular weight of 399.91 g/mol. Its IUPAC name is (1R,5S)-3-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]-3-azabicyclo[3.1.1]heptan-6-amine.

Molecular Properties

Compound Name(1R,5S)-3-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]-3-azabicyclo[3.1.1]heptan-6-amine
PubChem CID146485611
Molecular FormulaC18H18ClN7S
Molecular Weight399.91 g/mol
Exact Mass399.10
IUPAC Name(1R,5S)-3-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]-3-azabicyclo[3.1.1]heptan-6-amine
SMILESNc1nccc(Sc2ccc3nc(N4C[C@H]5C[C@@H](C4)C5N)cnc3n2)c1Cl
InChIInChI=1S/C18H18ClN7S/c19-15-12(3-4-22-17(15)21)27-14-2-1-11-18(25-14)23-6-13(24-11)26-7-9-5-10(8-26)16(9)20/h1-4,6,9-10,16H,5,7-8,20H2,(H2,21,22)/t9-,10+,16?
InChIKeyHZNWRFAFSDEIMQ-BDTYORIJSA-N
XLogP2.59
TPSA106.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.91
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1R,5S)-3-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]-3-azabicyclo[3.1.1]heptan-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]-3-azabicyclo[3.1.1]heptan-6-amine?
The IUPAC name of (1R,5S)-3-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]-3-azabicyclo[3.1.1]heptan-6-amine (CID 146485611) is (1R,5S)-3-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]-3-azabicyclo[3.1.1]heptan-6-amine.
What is the SMILES notation for (1R,5S)-3-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]-3-azabicyclo[3.1.1]heptan-6-amine?
The canonical SMILES for (1R,5S)-3-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]-3-azabicyclo[3.1.1]heptan-6-amine is Nc1nccc(Sc2ccc3nc(N4C[C@H]5C[C@@H](C4)C5N)cnc3n2)c1Cl.
What is the InChIKey of (1R,5S)-3-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]-3-azabicyclo[3.1.1]heptan-6-amine?
The InChIKey is HZNWRFAFSDEIMQ-BDTYORIJSA-N. The full InChI is InChI=1S/C18H18ClN7S/c19-15-12(3-4-22-17(15)21)27-14-2-1-11-18(25-14)23-6-13(24-11)26-7-9-5-10(8-26)16(9)20/h1-4,6,9-10,16H,5,7-8,20H2,(H2,21,22)/t9-,10+,16?.
What are the key properties of (1R,5S)-3-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]-3-azabicyclo[3.1.1]heptan-6-amine?
(1R,5S)-3-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]-3-azabicyclo[3.1.1]heptan-6-amine has a molecular weight of 399.91 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]-3-azabicyclo[3.1.1]heptan-6-amine is sourced from PubChem (CID 146485611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).