2-[(2S)-4-[2-[(2R,3S)-4,4-difluoro-1,2-dimethylpyrrolidin-3-yl]oxy-8-fluoro-7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C33H31F4N7O2 — CID 163855521

About 2-[(2S)-4-[2-[(2R,3S)-4,4-difluoro-1,2-dimethylpyrrolidin-3-yl]oxy-8-fluoro-7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[2-[(2R,3S)-4,4-difluoro-1,2-dimethylpyrrolidin-3-yl]oxy-8-fluoro-7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 163855521) has the molecular formula C33H31F4N7O2 and a molecular weight of 633.65 g/mol. Its IUPAC name is 2-[(2S)-4-[2-[(2R,3S)-4,4-difluoro-1,2-dimethylpyrrolidin-3-yl]oxy-8-fluoro-7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[2-[(2R,3S)-4,4-difluoro-1,2-dimethylpyrrolidin-3-yl]oxy-8-fluoro-7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 163855521
• Molecular Formula: C33H31F4N7O2
• Molecular Weight: 633.65 g/mol
• Exact Mass: 633.25
• IUPAC Name: 2-[(2S)-4-[2-[(2R,3S)-4,4-difluoro-1,2-dimethylpyrrolidin-3-yl]oxy-8-fluoro-7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• SMILES: C=C(F)C(=O)N1CCN(c2nc(O[C@H]3[C@@H](C)N(C)CC3(F)F)nc3c(F)c(-c4cccc5cccc(C)c45)ncc23)C[C@@H]1CC#N
• InChI: InChI=1S/C33H31F4N7O2/c1-18-7-5-8-21-9-6-10-23(25(18)21)27-26(35)28-24(15-39-27)30(41-32(40-28)46-29-20(3)42(4)17-33(29,36)37)43-13-14-44(31(45)19(2)34)22(16-43)11-12-38/h5-10,15,20,22,29H,2,11,13-14,16-17H2,1,3-4H3/t20-,22+,29+/m1/s1
• InChIKey: OXYHSTDBCUXZKY-RCPZKCPKSA-N
• XLogP: 5.42
• TPSA: 98.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.65
LogP ≤ 5	5.42
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-[2-[(2R,3S)-4,4-difluoro-1,2-dimethylpyrrolidin-3-yl]oxy-8-fluoro-7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[2-[(2R,3S)-4,4-difluoro-1,2-dimethylpyrrolidin-3-yl]oxy-8-fluoro-7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 163855521) is 2-[(2S)-4-[2-[(2R,3S)-4,4-difluoro-1,2-dimethylpyrrolidin-3-yl]oxy-8-fluoro-7-(8-methylnaphthalen-1-yl)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-[2-[(2R,3S)-4,4-difluoro-1,2-dimethylpyrrolidin-3-yl]oxy-8-fluoro-7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[2-[(2R,3S)-4,4-difluoro-1,2-dimethylpyrrolidin-3-yl]oxy-8-fluoro-7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(O[C@H]3[C@@H](C)N(C)CC3(F)F)nc3c(F)c(-c4cccc5cccc(C)c45)ncc23)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[2-[(2R,3S)-4,4-difluoro-1,2-dimethylpyrrolidin-3-yl]oxy-8-fluoro-7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The InChIKey is OXYHSTDBCUXZKY-RCPZKCPKSA-N. The full InChI is InChI=1S/C33H31F4N7O2/c1-18-7-5-8-21-9-6-10-23(25(18)21)27-26(35)28-24(15-39-27)30(41-32(40-28)46-29-20(3)42(4)17-33(29,36)37)43-13-14-44(31(45)19(2)34)22(16-43)11-12-38/h5-10,15,20,22,29H,2,11,13-14,16-17H2,1,3-4H3/t20-,22+,29+/m1/s1.

What are the key properties of 2-[(2S)-4-[2-[(2R,3S)-4,4-difluoro-1,2-dimethylpyrrolidin-3-yl]oxy-8-fluoro-7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

2-[(2S)-4-[2-[(2R,3S)-4,4-difluoro-1,2-dimethylpyrrolidin-3-yl]oxy-8-fluoro-7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 633.65 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[2-[(2R,3S)-4,4-difluoro-1,2-dimethylpyrrolidin-3-yl]oxy-8-fluoro-7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 163855521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).