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

C21H20ClN7O — CID 71563223

IUPAC(1S,5R)-3-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine
SMILESCCc1[nH]c2nc(Oc3cnc4cccnc4c3)nc(N3C[C@@H]4C(N)[C@@H]4C3)c2c1Cl
InChIInChI=1S/C21H20ClN7O/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)/t11-,12+,18?
InChIKeyYQBOOZPRDCFSIV-HWRGOXINSA-N
MW421.89 g/mol
LogP3.30
Rot. Bonds4

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

(1S,5R)-3-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine (PubChem CID 71563223) has the molecular formula C21H20ClN7O and a molecular weight of 421.89 g/mol. Its IUPAC name is (1S,5R)-3-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-yloxy)-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-(1,5-naphthyridin-3-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine
PubChem CID71563223
Molecular FormulaC21H20ClN7O
Molecular Weight421.89 g/mol
Exact Mass421.14
IUPAC Name(1S,5R)-3-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine
SMILESCCc1[nH]c2nc(Oc3cnc4cccnc4c3)nc(N3C[C@@H]4C(N)[C@@H]4C3)c2c1Cl
InChIInChI=1S/C21H20ClN7O/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)/t11-,12+,18?
InChIKeyYQBOOZPRDCFSIV-HWRGOXINSA-N
XLogP3.30
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S,5R)-3-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-yloxy)-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-(1,5-naphthyridin-3-yloxy)-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-(1,5-naphthyridin-3-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine (CID 71563223) is (1S,5R)-3-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-yloxy)-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-(1,5-naphthyridin-3-yloxy)-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-(1,5-naphthyridin-3-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine is CCc1[nH]c2nc(Oc3cnc4cccnc4c3)nc(N3C[C@@H]4C(N)[C@@H]4C3)c2c1Cl.
What is the InChIKey of (1S,5R)-3-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine?
The InChIKey is YQBOOZPRDCFSIV-HWRGOXINSA-N. The full InChI is InChI=1S/C21H20ClN7O/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)/t11-,12+,18?.
What are the key properties of (1S,5R)-3-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine?
(1S,5R)-3-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine has a molecular weight of 421.89 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine is sourced from PubChem (CID 71563223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).