[(1S,5R)-6-amino-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-yl]methanol

C21H21ClN8OS — CID 71563228

IUPAC[(1S,5R)-6-amino-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-yl]methanol
SMILESCCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3C[C@@H]4[C@H](C3)C4(N)CO)c2c1Cl
InChIInChI=1S/C21H21ClN8OS/c1-2-13-16(22)15-18(27-13)28-20(32-10-5-14-17(26-6-10)25-4-3-24-14)29-19(15)30-7-11-12(8-30)21(11,23)9-31/h3-6,11-12,31H,2,7-9,23H2,1H3,(H,27,28,29)/t11-,12+,21?
InChIKeyTVXCUIVNBSLPMS-MZQCSDQJSA-N
MW468.97 g/mol
LogP2.42
Rot. Bonds5

About [(1S,5R)-6-amino-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-yl]methanol

[(1S,5R)-6-amino-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-yl]methanol (PubChem CID 71563228) has the molecular formula C21H21ClN8OS and a molecular weight of 468.97 g/mol. Its IUPAC name is [(1S,5R)-6-amino-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-yl]methanol.

Molecular Properties

Compound Name[(1S,5R)-6-amino-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-yl]methanol
PubChem CID71563228
Molecular FormulaC21H21ClN8OS
Molecular Weight468.97 g/mol
Exact Mass468.12
IUPAC Name[(1S,5R)-6-amino-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-yl]methanol
SMILESCCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3C[C@@H]4[C@H](C3)C4(N)CO)c2c1Cl
InChIInChI=1S/C21H21ClN8OS/c1-2-13-16(22)15-18(27-13)28-20(32-10-5-14-17(26-6-10)25-4-3-24-14)29-19(15)30-7-11-12(8-30)21(11,23)9-31/h3-6,11-12,31H,2,7-9,23H2,1H3,(H,27,28,29)/t11-,12+,21?
InChIKeyTVXCUIVNBSLPMS-MZQCSDQJSA-N
XLogP2.42
TPSA129.73 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.97
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(1S,5R)-6-amino-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-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-6-amino-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-yl]methanol?
The IUPAC name of [(1S,5R)-6-amino-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-yl]methanol (CID 71563228) is [(1S,5R)-6-amino-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-yl]methanol.
What is the SMILES notation for [(1S,5R)-6-amino-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-yl]methanol?
The canonical SMILES for [(1S,5R)-6-amino-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-yl]methanol is CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3C[C@@H]4[C@H](C3)C4(N)CO)c2c1Cl.
What is the InChIKey of [(1S,5R)-6-amino-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-yl]methanol?
The InChIKey is TVXCUIVNBSLPMS-MZQCSDQJSA-N. The full InChI is InChI=1S/C21H21ClN8OS/c1-2-13-16(22)15-18(27-13)28-20(32-10-5-14-17(26-6-10)25-4-3-24-14)29-19(15)30-7-11-12(8-30)21(11,23)9-31/h3-6,11-12,31H,2,7-9,23H2,1H3,(H,27,28,29)/t11-,12+,21?.
What are the key properties of [(1S,5R)-6-amino-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-yl]methanol?
[(1S,5R)-6-amino-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-yl]methanol has a molecular weight of 468.97 g/mol, XLogP of 2.42, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-6-amino-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-yl]methanol is sourced from PubChem (CID 71563228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).