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

C30H35N7O2 — CID 163442818

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

2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methyl-5-oxopyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 163442818) has the molecular formula C30H35N7O2 and a molecular weight of 525.66 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methyl-5-oxopyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methyl-5-oxopyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• PubChem CID: 163442818
• Molecular Formula: C30H35N7O2
• Molecular Weight: 525.66 g/mol
• Exact Mass: 525.29
• IUPAC Name: 2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methyl-5-oxopyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• SMILES: Cc1cccc2cccc(N3CCc4c(nc(OCC5CCC(=O)N5C)nc4N4CCN[C@@H](CC#N)C4)C3)c12
• InChI: InChI=1S/C30H35N7O2/c1-20-5-3-6-21-7-4-8-26(28(20)21)36-15-12-24-25(18-36)33-30(39-19-23-9-10-27(38)35(23)2)34-29(24)37-16-14-32-22(17-37)11-13-31/h3-8,22-23,32H,9-12,14-19H2,1-2H3/t22-,23?/m0/s1
• InChIKey: AZYXRYVJLVHCAC-NQCNTLBGSA-N
• XLogP: 3.19
• TPSA: 97.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.66
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methyl-5-oxopyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 163442818) is 2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methyl-5-oxopyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

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

The canonical SMILES for 2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methyl-5-oxopyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is Cc1cccc2cccc(N3CCc4c(nc(OCC5CCC(=O)N5C)nc4N4CCN[C@@H](CC#N)C4)C3)c12.

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

The InChIKey is AZYXRYVJLVHCAC-NQCNTLBGSA-N. The full InChI is InChI=1S/C30H35N7O2/c1-20-5-3-6-21-7-4-8-26(28(20)21)36-15-12-24-25(18-36)33-30(39-19-23-9-10-27(38)35(23)2)34-29(24)37-16-14-32-22(17-37)11-13-31/h3-8,22-23,32H,9-12,14-19H2,1-2H3/t22-,23?/m0/s1.

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

2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methyl-5-oxopyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 525.66 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methyl-5-oxopyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 163442818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).