(3R)-3-[[7-(3-amino-8-chloroisoquinolin-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidine-1-carbonitrile

C30H31ClFN9O — CID 170704260

About (3R)-3-[[7-(3-amino-8-chloroisoquinolin-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidine-1-carbonitrile

(3R)-3-[[7-(3-amino-8-chloroisoquinolin-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidine-1-carbonitrile (PubChem CID 170704260) has the molecular formula C30H31ClFN9O and a molecular weight of 588.09 g/mol. Its IUPAC name is (3R)-3-[[7-(3-amino-8-chloroisoquinolin-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidine-1-carbonitrile.

Molecular Properties

• Compound Name: (3R)-3-[[7-(3-amino-8-chloroisoquinolin-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidine-1-carbonitrile
• PubChem CID: 170704260
• Molecular Formula: C30H31ClFN9O
• Molecular Weight: 588.09 g/mol
• Exact Mass: 587.23
• IUPAC Name: (3R)-3-[[7-(3-amino-8-chloroisoquinolin-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidine-1-carbonitrile
• SMILES: CN(c1nc(OCC23CCCN2CCC3)nc2c(F)c(-c3nc(N)cc4cccc(Cl)c34)ncc12)[C@@H]1CCN(C#N)C1
• InChI: InChI=1S/C30H31ClFN9O/c1-39(19-7-12-40(15-19)17-33)28-20-14-35-27(26-23-18(13-22(34)36-26)5-2-6-21(23)31)24(32)25(20)37-29(38-28)42-16-30-8-3-10-41(30)11-4-9-30/h2,5-6,13-14,19H,3-4,7-12,15-16H2,1H3,(H2,34,36)/t19-/m1/s1
• InChIKey: BLGIMULURQVMNY-LJQANCHMSA-N
• XLogP: 4.61
• TPSA: 120.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.09
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[7-(3-amino-8-chloroisoquinolin-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidine-1-carbonitrile?

The IUPAC name of (3R)-3-[[7-(3-amino-8-chloroisoquinolin-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidine-1-carbonitrile (CID 170704260) is (3R)-3-[[7-(3-amino-8-chloroisoquinolin-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidine-1-carbonitrile.

What is the SMILES notation for (3R)-3-[[7-(3-amino-8-chloroisoquinolin-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidine-1-carbonitrile?

The canonical SMILES for (3R)-3-[[7-(3-amino-8-chloroisoquinolin-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidine-1-carbonitrile is CN(c1nc(OCC23CCCN2CCC3)nc2c(F)c(-c3nc(N)cc4cccc(Cl)c34)ncc12)[C@@H]1CCN(C#N)C1.

What is the InChIKey of (3R)-3-[[7-(3-amino-8-chloroisoquinolin-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidine-1-carbonitrile?

The InChIKey is BLGIMULURQVMNY-LJQANCHMSA-N. The full InChI is InChI=1S/C30H31ClFN9O/c1-39(19-7-12-40(15-19)17-33)28-20-14-35-27(26-23-18(13-22(34)36-26)5-2-6-21(23)31)24(32)25(20)37-29(38-28)42-16-30-8-3-10-41(30)11-4-9-30/h2,5-6,13-14,19H,3-4,7-12,15-16H2,1H3,(H2,34,36)/t19-/m1/s1.

What are the key properties of (3R)-3-[[7-(3-amino-8-chloroisoquinolin-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidine-1-carbonitrile?

(3R)-3-[[7-(3-amino-8-chloroisoquinolin-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidine-1-carbonitrile has a molecular weight of 588.09 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[7-(3-amino-8-chloroisoquinolin-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 170704260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).