(1S,5R)-3-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-amine

C20H19ClN8S — CID 71562969

IUPAC(1S,5R)-3-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-amine
SMILESCCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3C[C@@H]4C(N)[C@@H]4C3)c2c1Cl
InChIInChI=1S/C20H19ClN8S/c1-2-12-15(21)14-18(26-12)27-20(28-19(14)29-7-10-11(8-29)16(10)22)30-9-5-13-17(25-6-9)24-4-3-23-13/h3-6,10-11,16H,2,7-8,22H2,1H3,(H,26,27,28)/t10-,11+,16?
InChIKeyCKLGHQVIDIYYPC-SOSAQKQKSA-N
MW438.95 g/mol
LogP3.06
Rot. Bonds4

About (1S,5R)-3-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-amine

(1S,5R)-3-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-amine (PubChem CID 71562969) has the molecular formula C20H19ClN8S and a molecular weight of 438.95 g/mol. Its IUPAC name is (1S,5R)-3-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-amine.

Molecular Properties

Compound Name(1S,5R)-3-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-amine
PubChem CID71562969
Molecular FormulaC20H19ClN8S
Molecular Weight438.95 g/mol
Exact Mass438.11
IUPAC Name(1S,5R)-3-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-amine
SMILESCCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3C[C@@H]4C(N)[C@@H]4C3)c2c1Cl
InChIInChI=1S/C20H19ClN8S/c1-2-12-15(21)14-18(26-12)27-20(28-19(14)29-7-10-11(8-29)16(10)22)30-9-5-13-17(25-6-9)24-4-3-23-13/h3-6,10-11,16H,2,7-8,22H2,1H3,(H,26,27,28)/t10-,11+,16?
InChIKeyCKLGHQVIDIYYPC-SOSAQKQKSA-N
XLogP3.06
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.95
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1S,5R)-3-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-amine?
The IUPAC name of (1S,5R)-3-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-amine (CID 71562969) is (1S,5R)-3-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-amine.
What is the SMILES notation for (1S,5R)-3-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-amine?
The canonical SMILES for (1S,5R)-3-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-amine is CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3C[C@@H]4C(N)[C@@H]4C3)c2c1Cl.
What is the InChIKey of (1S,5R)-3-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-amine?
The InChIKey is CKLGHQVIDIYYPC-SOSAQKQKSA-N. The full InChI is InChI=1S/C20H19ClN8S/c1-2-12-15(21)14-18(26-12)27-20(28-19(14)29-7-10-11(8-29)16(10)22)30-9-5-13-17(25-6-9)24-4-3-23-13/h3-6,10-11,16H,2,7-8,22H2,1H3,(H,26,27,28)/t10-,11+,16?.
What are the key properties of (1S,5R)-3-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-amine?
(1S,5R)-3-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-amine has a molecular weight of 438.95 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-amine is sourced from PubChem (CID 71562969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).