2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-6,8-difluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C32H29ClF3N7O2 — CID 167140501

About 2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-6,8-difluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-6,8-difluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 167140501) has the molecular formula C32H29ClF3N7O2 and a molecular weight of 636.08 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-6,8-difluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-6,8-difluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 167140501
• Molecular Formula: C32H29ClF3N7O2
• Molecular Weight: 636.08 g/mol
• Exact Mass: 635.20
• IUPAC Name: 2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-6,8-difluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@@H](F)CN3C)nc3c(F)c(-c4cncc5cccc(Cl)c45)c(F)cc23)C[C@@H]1CC#N
• InChI: InChI=1S/C32H29ClF3N7O2/c1-3-26(44)43-10-9-42(16-20(43)7-8-37)31-22-12-25(35)28(23-14-38-13-18-5-4-6-24(33)27(18)23)29(36)30(22)39-32(40-31)45-17-21-11-19(34)15-41(21)2/h3-6,12-14,19-21H,1,7,9-11,15-17H2,2H3/t19-,20+,21+/m1/s1
• InChIKey: AYECSQQTRSQOLA-HKBOAZHASA-N
• XLogP: 5.31
• TPSA: 98.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.08
LogP ≤ 5	5.31
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-(5-chloroisoquinolin-4-yl)-6,8-difluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-6,8-difluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 167140501) is 2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-6,8-difluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-6,8-difluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-6,8-difluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@@H](F)CN3C)nc3c(F)c(-c4cncc5cccc(Cl)c45)c(F)cc23)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-6,8-difluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is AYECSQQTRSQOLA-HKBOAZHASA-N. The full InChI is InChI=1S/C32H29ClF3N7O2/c1-3-26(44)43-10-9-42(16-20(43)7-8-37)31-22-12-25(35)28(23-14-38-13-18-5-4-6-24(33)27(18)23)29(36)30(22)39-32(40-31)45-17-21-11-19(34)15-41(21)2/h3-6,12-14,19-21H,1,7,9-11,15-17H2,2H3/t19-,20+,21+/m1/s1.

What are the key properties of 2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-6,8-difluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-6,8-difluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 636.08 g/mol, XLogP of 5.31, 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-(5-chloroisoquinolin-4-yl)-6,8-difluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 167140501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).