2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C35H33ClF3N7O2 — CID 167140274

About 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 167140274) has the molecular formula C35H33ClF3N7O2 and a molecular weight of 676.14 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 167140274
• Molecular Formula: C35H33ClF3N7O2
• Molecular Weight: 676.14 g/mol
• Exact Mass: 675.23
• IUPAC Name: 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OCC3(CN4CCCC4)CC3)nc3c(F)c(-c4cccc5ccc(F)c(Cl)c45)ncc23)C[C@@H]1CC#N
• InChI: InChI=1S/C35H33ClF3N7O2/c1-21(37)33(47)46-16-15-45(18-23(46)9-12-40)32-25-17-41-30(24-6-4-5-22-7-8-26(38)28(36)27(22)24)29(39)31(25)42-34(43-32)48-20-35(10-11-35)19-44-13-2-3-14-44/h4-8,17,23H,1-3,9-11,13-16,18-20H2/t23-/m0/s1
• InChIKey: BJLRWEBXUUJCLI-QHCPKHFHSA-N
• XLogP: 6.45
• TPSA: 98.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.14
LogP ≤ 5	6.45
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-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 167140274) is 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OCC3(CN4CCCC4)CC3)nc3c(F)c(-c4cccc5ccc(F)c(Cl)c45)ncc23)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The InChIKey is BJLRWEBXUUJCLI-QHCPKHFHSA-N. The full InChI is InChI=1S/C35H33ClF3N7O2/c1-21(37)33(47)46-16-15-45(18-23(46)9-12-40)32-25-17-41-30(24-6-4-5-22-7-8-26(38)28(36)27(22)24)29(39)31(25)42-34(43-32)48-20-35(10-11-35)19-44-13-2-3-14-44/h4-8,17,23H,1-3,9-11,13-16,18-20H2/t23-/m0/s1.

What are the key properties of 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 676.14 g/mol, XLogP of 6.45, 9 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-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 167140274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).