2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C33H30ClF4N7O2 — CID 170409891

About 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 170409891) has the molecular formula C33H30ClF4N7O2 and a molecular weight of 668.10 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 170409891
• Molecular Formula: C33H30ClF4N7O2
• Molecular Weight: 668.10 g/mol
• Exact Mass: 667.21
• IUPAC Name: 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c(C(F)(F)F)c(-c4cccc5cccc(Cl)c45)cnc23)C[C@@H]1CC#N
• InChI: InChI=1S/C33H30ClF4N7O2/c1-19(35)31(46)45-15-14-44(17-21(45)11-12-39)30-29-28(41-32(42-30)47-18-22-8-5-13-43(22)2)27(33(36,37)38)24(16-40-29)23-9-3-6-20-7-4-10-25(34)26(20)23/h3-4,6-7,9-10,16,21-22H,1,5,8,11,13-15,17-18H2,2H3/t21-,22?/m0/s1
• InChIKey: SLOFYVZHODIWKE-HMTLIYDFSA-N
• XLogP: 6.40
• TPSA: 98.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.10
LogP ≤ 5	6.40
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-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 170409891) is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c(C(F)(F)F)c(-c4cccc5cccc(Cl)c45)cnc23)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The InChIKey is SLOFYVZHODIWKE-HMTLIYDFSA-N. The full InChI is InChI=1S/C33H30ClF4N7O2/c1-19(35)31(46)45-15-14-44(17-21(45)11-12-39)30-29-28(41-32(42-30)47-18-22-8-5-13-43(22)2)27(33(36,37)38)24(16-40-29)23-9-3-6-20-7-4-10-25(34)26(20)23/h3-4,6-7,9-10,16,21-22H,1,5,8,11,13-15,17-18H2,2H3/t21-,22?/m0/s1.

What are the key properties of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 668.10 g/mol, XLogP of 6.40, 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-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 170409891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).