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

C21H20ClN7S — CID 52920470

IUPAC3-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine
SMILESCCc1[nH]c2nc(Sc3cnc4cccnc4c3)nc(N3CC4C(N)C4C3)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)30-10-6-15-14(25-7-10)4-3-5-24-15/h3-7,11-12,18H,2,8-9,23H2,1H3,(H,26,27,28)
InChIKeyIZEVUZCGZCTIOX-UHFFFAOYSA-N
MW437.96 g/mol
LogP3.66
Rot. Bonds4

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

3-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine (PubChem CID 52920470) has the molecular formula C21H20ClN7S and a molecular weight of 437.96 g/mol. Its IUPAC name is 3-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine.

Molecular Properties

Compound Name3-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine
PubChem CID52920470
Molecular FormulaC21H20ClN7S
Molecular Weight437.96 g/mol
Exact Mass437.12
IUPAC Name3-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine
SMILESCCc1[nH]c2nc(Sc3cnc4cccnc4c3)nc(N3CC4C(N)C4C3)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)30-10-6-15-14(25-7-10)4-3-5-24-15/h3-7,11-12,18H,2,8-9,23H2,1H3,(H,26,27,28)
InChIKeyIZEVUZCGZCTIOX-UHFFFAOYSA-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 3-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-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 3-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine?
The IUPAC name of 3-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine (CID 52920470) is 3-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine.
What is the SMILES notation for 3-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine?
The canonical SMILES for 3-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine is CCc1[nH]c2nc(Sc3cnc4cccnc4c3)nc(N3CC4C(N)C4C3)c2c1Cl.
What is the InChIKey of 3-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine?
The InChIKey is IZEVUZCGZCTIOX-UHFFFAOYSA-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)30-10-6-15-14(25-7-10)4-3-5-24-15/h3-7,11-12,18H,2,8-9,23H2,1H3,(H,26,27,28).
What are the key properties of 3-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine?
3-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-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 3-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine is sourced from PubChem (CID 52920470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).