2-[(2S)-4-[7-(2-chloro-3-fluorophenyl)-2-[[2,2-difluoro-1-(1-methylpyrrolidin-2-yl)cyclopentyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C33H39ClF3N7O2 — CID 155794070

About 2-[(2S)-4-[7-(2-chloro-3-fluorophenyl)-2-[[2,2-difluoro-1-(1-methylpyrrolidin-2-yl)cyclopentyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(2-chloro-3-fluorophenyl)-2-[[2,2-difluoro-1-(1-methylpyrrolidin-2-yl)cyclopentyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 155794070) has the molecular formula C33H39ClF3N7O2 and a molecular weight of 658.17 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(2-chloro-3-fluorophenyl)-2-[[2,2-difluoro-1-(1-methylpyrrolidin-2-yl)cyclopentyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(2-chloro-3-fluorophenyl)-2-[[2,2-difluoro-1-(1-methylpyrrolidin-2-yl)cyclopentyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 155794070
• Molecular Formula: C33H39ClF3N7O2
• Molecular Weight: 658.17 g/mol
• Exact Mass: 657.28
• IUPAC Name: 2-[(2S)-4-[7-(2-chloro-3-fluorophenyl)-2-[[2,2-difluoro-1-(1-methylpyrrolidin-2-yl)cyclopentyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OCC3(C4CCCN4C)CCCC3(F)F)nc3c2CCN(c2cccc(F)c2Cl)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C33H39ClF3N7O2/c1-3-28(45)44-18-17-43(19-22(44)10-14-38)30-23-11-16-42(26-8-4-7-24(35)29(26)34)20-25(23)39-31(40-30)46-21-32(12-6-13-33(32,36)37)27-9-5-15-41(27)2/h3-4,7-8,22,27H,1,5-6,9-13,15-21H2,2H3/t22-,27?,32?/m0/s1
• InChIKey: LMLYRNOLVIAGMD-OUQISSLASA-N
• XLogP: 5.23
• TPSA: 88.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.17
LogP ≤ 5	5.23
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-(2-chloro-3-fluorophenyl)-2-[[2,2-difluoro-1-(1-methylpyrrolidin-2-yl)cyclopentyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-(2-chloro-3-fluorophenyl)-2-[[2,2-difluoro-1-(1-methylpyrrolidin-2-yl)cyclopentyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 155794070) is 2-[(2S)-4-[7-(2-chloro-3-fluorophenyl)-2-[[2,2-difluoro-1-(1-methylpyrrolidin-2-yl)cyclopentyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-(2-chloro-3-fluorophenyl)-2-[[2,2-difluoro-1-(1-methylpyrrolidin-2-yl)cyclopentyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-(2-chloro-3-fluorophenyl)-2-[[2,2-difluoro-1-(1-methylpyrrolidin-2-yl)cyclopentyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OCC3(C4CCCN4C)CCCC3(F)F)nc3c2CCN(c2cccc(F)c2Cl)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[7-(2-chloro-3-fluorophenyl)-2-[[2,2-difluoro-1-(1-methylpyrrolidin-2-yl)cyclopentyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is LMLYRNOLVIAGMD-OUQISSLASA-N. The full InChI is InChI=1S/C33H39ClF3N7O2/c1-3-28(45)44-18-17-43(19-22(44)10-14-38)30-23-11-16-42(26-8-4-7-24(35)29(26)34)20-25(23)39-31(40-30)46-21-32(12-6-13-33(32,36)37)27-9-5-15-41(27)2/h3-4,7-8,22,27H,1,5-6,9-13,15-21H2,2H3/t22-,27?,32?/m0/s1.

What are the key properties of 2-[(2S)-4-[7-(2-chloro-3-fluorophenyl)-2-[[2,2-difluoro-1-(1-methylpyrrolidin-2-yl)cyclopentyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-(2-chloro-3-fluorophenyl)-2-[[2,2-difluoro-1-(1-methylpyrrolidin-2-yl)cyclopentyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 658.17 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(2-chloro-3-fluorophenyl)-2-[[2,2-difluoro-1-(1-methylpyrrolidin-2-yl)cyclopentyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 155794070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).