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

C36H41N7O — CID 155124649

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

2-[(2S)-4-[2-[(1-benzylpyrrolidin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 155124649) has the molecular formula C36H41N7O and a molecular weight of 587.77 g/mol. Its IUPAC name is 2-[(2S)-4-[2-[(1-benzylpyrrolidin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[2-[(1-benzylpyrrolidin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• PubChem CID: 155124649
• Molecular Formula: C36H41N7O
• Molecular Weight: 587.77 g/mol
• Exact Mass: 587.34
• IUPAC Name: 2-[(2S)-4-[2-[(1-benzylpyrrolidin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• SMILES: Cc1cccc2cccc(N3CCc4c(nc(OCC5CCCN5Cc5ccccc5)nc4N4CCN[C@@H](CC#N)C4)C3)c12
• InChI: InChI=1S/C36H41N7O/c1-26-8-5-11-28-12-6-14-33(34(26)28)42-20-16-31-32(24-42)39-36(40-35(31)43-21-18-38-29(23-43)15-17-37)44-25-30-13-7-19-41(30)22-27-9-3-2-4-10-27/h2-6,8-12,14,29-30,38H,7,13,15-16,18-25H2,1H3/t29-,30?/m0/s1
• InChIKey: YJNRNSLYUCFBGY-UFXYQILXSA-N
• XLogP: 5.24
• TPSA: 80.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.77
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[(2S)-4-[2-[(1-benzylpyrrolidin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 155124649) is 2-[(2S)-4-[2-[(1-benzylpyrrolidin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

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

The canonical SMILES for 2-[(2S)-4-[2-[(1-benzylpyrrolidin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is Cc1cccc2cccc(N3CCc4c(nc(OCC5CCCN5Cc5ccccc5)nc4N4CCN[C@@H](CC#N)C4)C3)c12.

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

The InChIKey is YJNRNSLYUCFBGY-UFXYQILXSA-N. The full InChI is InChI=1S/C36H41N7O/c1-26-8-5-11-28-12-6-14-33(34(26)28)42-20-16-31-32(24-42)39-36(40-35(31)43-21-18-38-29(23-43)15-17-37)44-25-30-13-7-19-41(30)22-27-9-3-2-4-10-27/h2-6,8-12,14,29-30,38H,7,13,15-16,18-25H2,1H3/t29-,30?/m0/s1.

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

2-[(2S)-4-[2-[(1-benzylpyrrolidin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 587.77 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[2-[(1-benzylpyrrolidin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 155124649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).