2-[6-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[2,3-d]pyrimidin-4-yl]-3-(2-fluoroprop-2-enoyl)-3,6-diazabicyclo[3.1.1]heptan-2-yl]acetonitrile

C33H31ClFN7O2 — CID 156836349

About 2-[6-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[2,3-d]pyrimidin-4-yl]-3-(2-fluoroprop-2-enoyl)-3,6-diazabicyclo[3.1.1]heptan-2-yl]acetonitrile

2-[6-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[2,3-d]pyrimidin-4-yl]-3-(2-fluoroprop-2-enoyl)-3,6-diazabicyclo[3.1.1]heptan-2-yl]acetonitrile (PubChem CID 156836349) has the molecular formula C33H31ClFN7O2 and a molecular weight of 612.11 g/mol. Its IUPAC name is 2-[6-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[2,3-d]pyrimidin-4-yl]-3-(2-fluoroprop-2-enoyl)-3,6-diazabicyclo[3.1.1]heptan-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[6-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[2,3-d]pyrimidin-4-yl]-3-(2-fluoroprop-2-enoyl)-3,6-diazabicyclo[3.1.1]heptan-2-yl]acetonitrile
• PubChem CID: 156836349
• Molecular Formula: C33H31ClFN7O2
• Molecular Weight: 612.11 g/mol
• Exact Mass: 611.22
• IUPAC Name: 2-[6-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[2,3-d]pyrimidin-4-yl]-3-(2-fluoroprop-2-enoyl)-3,6-diazabicyclo[3.1.1]heptan-2-yl]acetonitrile
• SMILES: C=C(F)C(=O)N1CC2CC(C1CC#N)N2c1nc(OCC2CCCN2C)nc2nc(-c3cccc4cccc(Cl)c34)ccc12
• InChI: InChI=1S/C33H31ClFN7O2/c1-19(35)32(43)41-17-22-16-28(27(41)13-14-36)42(22)31-24-11-12-26(23-9-3-6-20-7-4-10-25(34)29(20)23)37-30(24)38-33(39-31)44-18-21-8-5-15-40(21)2/h3-4,6-7,9-12,21-22,27-28H,1,5,8,13,15-18H2,2H3
• InChIKey: KPHGDENVTKWFDD-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 98.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.11
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[2,3-d]pyrimidin-4-yl]-3-(2-fluoroprop-2-enoyl)-3,6-diazabicyclo[3.1.1]heptan-2-yl]acetonitrile?

The IUPAC name of 2-[6-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[2,3-d]pyrimidin-4-yl]-3-(2-fluoroprop-2-enoyl)-3,6-diazabicyclo[3.1.1]heptan-2-yl]acetonitrile (CID 156836349) is 2-[6-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[2,3-d]pyrimidin-4-yl]-3-(2-fluoroprop-2-enoyl)-3,6-diazabicyclo[3.1.1]heptan-2-yl]acetonitrile.

What is the SMILES notation for 2-[6-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[2,3-d]pyrimidin-4-yl]-3-(2-fluoroprop-2-enoyl)-3,6-diazabicyclo[3.1.1]heptan-2-yl]acetonitrile?

The canonical SMILES for 2-[6-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[2,3-d]pyrimidin-4-yl]-3-(2-fluoroprop-2-enoyl)-3,6-diazabicyclo[3.1.1]heptan-2-yl]acetonitrile is C=C(F)C(=O)N1CC2CC(C1CC#N)N2c1nc(OCC2CCCN2C)nc2nc(-c3cccc4cccc(Cl)c34)ccc12.

What is the InChIKey of 2-[6-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[2,3-d]pyrimidin-4-yl]-3-(2-fluoroprop-2-enoyl)-3,6-diazabicyclo[3.1.1]heptan-2-yl]acetonitrile?

The InChIKey is KPHGDENVTKWFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClFN7O2/c1-19(35)32(43)41-17-22-16-28(27(41)13-14-36)42(22)31-24-11-12-26(23-9-3-6-20-7-4-10-25(34)29(20)23)37-30(24)38-33(39-31)44-18-21-8-5-15-40(21)2/h3-4,6-7,9-12,21-22,27-28H,1,5,8,13,15-18H2,2H3.

What are the key properties of 2-[6-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[2,3-d]pyrimidin-4-yl]-3-(2-fluoroprop-2-enoyl)-3,6-diazabicyclo[3.1.1]heptan-2-yl]acetonitrile?

2-[6-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[2,3-d]pyrimidin-4-yl]-3-(2-fluoroprop-2-enoyl)-3,6-diazabicyclo[3.1.1]heptan-2-yl]acetonitrile has a molecular weight of 612.11 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[2,3-d]pyrimidin-4-yl]-3-(2-fluoroprop-2-enoyl)-3,6-diazabicyclo[3.1.1]heptan-2-yl]acetonitrile is sourced from PubChem (CID 156836349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).