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

C21H20ClN7S — CID 71561393

IUPAC(1R,5S)-3-(5-chloro-6-ethyl-2-quinoxalin-6-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-amine
SMILESCCc1[nH]c2nc(Sc3ccc4nccnc4c3)nc(N3C[C@@H]4C(N)[C@@H]4C3)c2c1Cl
InChIInChI=1S/C21H20ClN7S/c1-2-13-17(22)16-19(26-13)27-21(28-20(16)29-8-11-12(9-29)18(11)23)30-10-3-4-14-15(7-10)25-6-5-24-14/h3-7,11-12,18H,2,8-9,23H2,1H3,(H,26,27,28)/t11-,12+,18?
InChIKeySXENSEFRNTVSIK-HWRGOXINSA-N
MW437.96 g/mol
LogP3.66
Rot. Bonds4

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

(1R,5S)-3-(5-chloro-6-ethyl-2-quinoxalin-6-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-amine (PubChem CID 71561393) has the molecular formula C21H20ClN7S and a molecular weight of 437.96 g/mol. Its IUPAC name is (1R,5S)-3-(5-chloro-6-ethyl-2-quinoxalin-6-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-amine.

Molecular Properties

Compound Name(1R,5S)-3-(5-chloro-6-ethyl-2-quinoxalin-6-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-amine
PubChem CID71561393
Molecular FormulaC21H20ClN7S
Molecular Weight437.96 g/mol
Exact Mass437.12
IUPAC Name(1R,5S)-3-(5-chloro-6-ethyl-2-quinoxalin-6-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-amine
SMILESCCc1[nH]c2nc(Sc3ccc4nccnc4c3)nc(N3C[C@@H]4C(N)[C@@H]4C3)c2c1Cl
InChIInChI=1S/C21H20ClN7S/c1-2-13-17(22)16-19(26-13)27-21(28-20(16)29-8-11-12(9-29)18(11)23)30-10-3-4-14-15(7-10)25-6-5-24-14/h3-7,11-12,18H,2,8-9,23H2,1H3,(H,26,27,28)/t11-,12+,18?
InChIKeySXENSEFRNTVSIK-HWRGOXINSA-N
XLogP3.66
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.96
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1R,5S)-3-(5-chloro-6-ethyl-2-quinoxalin-6-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 (1R,5S)-3-(5-chloro-6-ethyl-2-quinoxalin-6-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-amine?
The IUPAC name of (1R,5S)-3-(5-chloro-6-ethyl-2-quinoxalin-6-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-amine (CID 71561393) is (1R,5S)-3-(5-chloro-6-ethyl-2-quinoxalin-6-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-amine.
What is the SMILES notation for (1R,5S)-3-(5-chloro-6-ethyl-2-quinoxalin-6-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-amine?
The canonical SMILES for (1R,5S)-3-(5-chloro-6-ethyl-2-quinoxalin-6-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-amine is CCc1[nH]c2nc(Sc3ccc4nccnc4c3)nc(N3C[C@@H]4C(N)[C@@H]4C3)c2c1Cl.
What is the InChIKey of (1R,5S)-3-(5-chloro-6-ethyl-2-quinoxalin-6-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-amine?
The InChIKey is SXENSEFRNTVSIK-HWRGOXINSA-N. The full InChI is InChI=1S/C21H20ClN7S/c1-2-13-17(22)16-19(26-13)27-21(28-20(16)29-8-11-12(9-29)18(11)23)30-10-3-4-14-15(7-10)25-6-5-24-14/h3-7,11-12,18H,2,8-9,23H2,1H3,(H,26,27,28)/t11-,12+,18?.
What are the key properties of (1R,5S)-3-(5-chloro-6-ethyl-2-quinoxalin-6-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-amine?
(1R,5S)-3-(5-chloro-6-ethyl-2-quinoxalin-6-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-amine has a molecular weight of 437.96 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-(5-chloro-6-ethyl-2-quinoxalin-6-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-amine is sourced from PubChem (CID 71561393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).