2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C32H30ClF2N7O2 — CID 167139596

About 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 167139596) has the molecular formula C32H30ClF2N7O2 and a molecular weight of 618.09 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 167139596
• Molecular Formula: C32H30ClF2N7O2
• Molecular Weight: 618.09 g/mol
• Exact Mass: 617.21
• IUPAC Name: 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3nc(-c4cccc5ccc(F)c(Cl)c45)c(F)cc23)C[C@@H]1CC#N
• InChI: InChI=1S/C32H30ClF2N7O2/c1-3-26(43)42-15-14-41(17-20(42)11-12-36)31-23-16-25(35)29(22-8-4-6-19-9-10-24(34)28(33)27(19)22)37-30(23)38-32(39-31)44-18-21-7-5-13-40(21)2/h3-4,6,8-10,16,20-21H,1,5,7,11,13-15,17-18H2,2H3/t20-,21-/m0/s1
• InChIKey: OCFACWRZLUTUAO-SFTDATJTSA-N
• XLogP: 5.37
• 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	5.37
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)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 167139596) is 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3nc(-c4cccc5ccc(F)c(Cl)c45)c(F)cc23)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is OCFACWRZLUTUAO-SFTDATJTSA-N. The full InChI is InChI=1S/C32H30ClF2N7O2/c1-3-26(43)42-15-14-41(17-20(42)11-12-36)31-23-16-25(35)29(22-8-4-6-19-9-10-24(34)28(33)27(19)22)37-30(23)38-32(39-31)44-18-21-7-5-13-40(21)2/h3-4,6,8-10,16,20-21H,1,5,7,11,13-15,17-18H2,2H3/t20-,21-/m0/s1.

What are the key properties of 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 618.09 g/mol, XLogP of 5.37, 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-chloro-7-fluoronaphthalen-1-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 167139596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).