2-[(2S)-4-[2-[(1-cyclopentylazetidin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enyl)piperazin-2-yl]acetonitrile

C36H44FN7O — CID 142595369

About 2-[(2S)-4-[2-[(1-cyclopentylazetidin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[2-[(1-cyclopentylazetidin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enyl)piperazin-2-yl]acetonitrile (PubChem CID 142595369) has the molecular formula C36H44FN7O and a molecular weight of 609.79 g/mol. Its IUPAC name is 2-[(2S)-4-[2-[(1-cyclopentylazetidin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enyl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[2-[(1-cyclopentylazetidin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enyl)piperazin-2-yl]acetonitrile
• PubChem CID: 142595369
• Molecular Formula: C36H44FN7O
• Molecular Weight: 609.79 g/mol
• Exact Mass: 609.36
• IUPAC Name: 2-[(2S)-4-[2-[(1-cyclopentylazetidin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enyl)piperazin-2-yl]acetonitrile
• SMILES: C=C(F)CN1CCN(c2nc(OCC3CCN3C3CCCC3)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C36H44FN7O/c1-25-7-5-8-27-9-6-12-33(34(25)27)42-17-15-31-32(23-42)39-36(45-24-30-14-18-44(30)28-10-3-4-11-28)40-35(31)43-20-19-41(21-26(2)37)29(22-43)13-16-38/h5-9,12,28-30H,2-4,10-11,13-15,17-24H2,1H3/t29-,30?/m0/s1
• InChIKey: XWIGZOVWLNCLKT-UFXYQILXSA-N
• XLogP: 5.78
• TPSA: 71.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.79
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[2-[(1-cyclopentylazetidin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enyl)piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[2-[(1-cyclopentylazetidin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enyl)piperazin-2-yl]acetonitrile (CID 142595369) is 2-[(2S)-4-[2-[(1-cyclopentylazetidin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enyl)piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[2-[(1-cyclopentylazetidin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enyl)piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[2-[(1-cyclopentylazetidin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enyl)piperazin-2-yl]acetonitrile is C=C(F)CN1CCN(c2nc(OCC3CCN3C3CCCC3)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[2-[(1-cyclopentylazetidin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enyl)piperazin-2-yl]acetonitrile?

The InChIKey is XWIGZOVWLNCLKT-UFXYQILXSA-N. The full InChI is InChI=1S/C36H44FN7O/c1-25-7-5-8-27-9-6-12-33(34(25)27)42-17-15-31-32(23-42)39-36(45-24-30-14-18-44(30)28-10-3-4-11-28)40-35(31)43-20-19-41(21-26(2)37)29(22-43)13-16-38/h5-9,12,28-30H,2-4,10-11,13-15,17-24H2,1H3/t29-,30?/m0/s1.

What are the key properties of 2-[(2S)-4-[2-[(1-cyclopentylazetidin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enyl)piperazin-2-yl]acetonitrile?

2-[(2S)-4-[2-[(1-cyclopentylazetidin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enyl)piperazin-2-yl]acetonitrile has a molecular weight of 609.79 g/mol, XLogP of 5.78, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[2-[(1-cyclopentylazetidin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 142595369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).