2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-6-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C32H30ClF2N7O2 — CID 171461778

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

2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-6-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 171461778) has the molecular formula C32H30ClF2N7O2 and a molecular weight of 618.09 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-6-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-6-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 171461778
• Molecular Formula: C32H30ClF2N7O2
• Molecular Weight: 618.09 g/mol
• Exact Mass: 617.21
• IUPAC Name: 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-6-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OCC3CCCN3C)nc3cc(-c4cccc5cccc(Cl)c45)c(F)nc23)C[C@@H]1CC#N
• InChI: InChI=1S/C32H30ClF2N7O2/c1-19(34)31(43)42-15-14-41(17-21(42)11-12-36)30-28-26(37-32(39-30)44-18-22-8-5-13-40(22)2)16-24(29(35)38-28)23-9-3-6-20-7-4-10-25(33)27(20)23/h3-4,6-7,9-10,16,21-22H,1,5,8,11,13-15,17-18H2,2H3/t21-,22?/m0/s1
• InChIKey: XGKJIYXAYBNJAY-HMTLIYDFSA-N
• XLogP: 5.52
• 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	618.09
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-6-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 171461778) is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-6-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

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

The canonical SMILES for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-6-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OCC3CCCN3C)nc3cc(-c4cccc5cccc(Cl)c45)c(F)nc23)C[C@@H]1CC#N.

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

The InChIKey is XGKJIYXAYBNJAY-HMTLIYDFSA-N. The full InChI is InChI=1S/C32H30ClF2N7O2/c1-19(34)31(43)42-15-14-41(17-21(42)11-12-36)30-28-26(37-32(39-30)44-18-22-8-5-13-40(22)2)16-24(29(35)38-28)23-9-3-6-20-7-4-10-25(33)27(20)23/h3-4,6-7,9-10,16,21-22H,1,5,8,11,13-15,17-18H2,2H3/t21-,22?/m0/s1.

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

2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-6-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 618.09 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-6-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 171461778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).