2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C35H38ClF2N7O2 — CID 139455489

About 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 139455489) has the molecular formula C35H38ClF2N7O2 and a molecular weight of 662.19 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 139455489
• Molecular Formula: C35H38ClF2N7O2
• Molecular Weight: 662.19 g/mol
• Exact Mass: 661.27
• IUPAC Name: 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OCC34CCC(CC3)CN4C)nc3c2CCN(c2cccc4ccc(F)c(Cl)c24)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C35H38ClF2N7O2/c1-22(37)33(46)45-17-16-44(19-25(45)10-14-39)32-26-11-15-43(29-5-3-4-24-6-7-27(38)31(36)30(24)29)20-28(26)40-34(41-32)47-21-35-12-8-23(9-13-35)18-42(35)2/h3-7,23,25H,1,8-13,15-21H2,2H3/t23?,25-,35?/m0/s1
• InChIKey: AYJHMIPTNLWRNI-RTABNEIDSA-N
• XLogP: 5.65
• TPSA: 88.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.19
LogP ≤ 5	5.65
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)-2-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 139455489) is 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OCC34CCC(CC3)CN4C)nc3c2CCN(c2cccc4ccc(F)c(Cl)c24)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The InChIKey is AYJHMIPTNLWRNI-RTABNEIDSA-N. The full InChI is InChI=1S/C35H38ClF2N7O2/c1-22(37)33(46)45-17-16-44(19-25(45)10-14-39)32-26-11-15-43(29-5-3-4-24-6-7-27(38)31(36)30(24)29)20-28(26)40-34(41-32)47-21-35-12-8-23(9-13-35)18-42(35)2/h3-7,23,25H,1,8-13,15-21H2,2H3/t23?,25-,35?/m0/s1.

What are the key properties of 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 662.19 g/mol, XLogP of 5.65, 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)-2-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 139455489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).