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

C30H37N7O — CID 155124531

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

2-[(2S)-4-[2-[(1-ethylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 155124531) has the molecular formula C30H37N7O and a molecular weight of 511.67 g/mol. Its IUPAC name is 2-[(2S)-4-[2-[(1-ethylpyrrolidin-2-yl)methoxy]-7-naphthalen-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-ethylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• PubChem CID: 155124531
• Molecular Formula: C30H37N7O
• Molecular Weight: 511.67 g/mol
• Exact Mass: 511.31
• IUPAC Name: 2-[(2S)-4-[2-[(1-ethylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• SMILES: CCN1CCCC1COc1nc2c(c(N3CCN[C@@H](CC#N)C3)n1)CCN(c1cccc3ccccc13)C2
• InChI: InChI=1S/C30H37N7O/c1-2-35-16-6-9-24(35)21-38-30-33-27-20-36(28-11-5-8-22-7-3-4-10-25(22)28)17-13-26(27)29(34-30)37-18-15-32-23(19-37)12-14-31/h3-5,7-8,10-11,23-24,32H,2,6,9,12-13,15-21H2,1H3/t23-,24?/m0/s1
• InChIKey: NZMWKLJNZKPQBH-UXMRNZNESA-N
• XLogP: 3.75
• TPSA: 80.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.67
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[2-[(1-ethylpyrrolidin-2-yl)methoxy]-7-naphthalen-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-ethylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 155124531) is 2-[(2S)-4-[2-[(1-ethylpyrrolidin-2-yl)methoxy]-7-naphthalen-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-ethylpyrrolidin-2-yl)methoxy]-7-naphthalen-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-ethylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is CCN1CCCC1COc1nc2c(c(N3CCN[C@@H](CC#N)C3)n1)CCN(c1cccc3ccccc13)C2.

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

The InChIKey is NZMWKLJNZKPQBH-UXMRNZNESA-N. The full InChI is InChI=1S/C30H37N7O/c1-2-35-16-6-9-24(35)21-38-30-33-27-20-36(28-11-5-8-22-7-3-4-10-25(22)28)17-13-26(27)29(34-30)37-18-15-32-23(19-37)12-14-31/h3-5,7-8,10-11,23-24,32H,2,6,9,12-13,15-21H2,1H3/t23-,24?/m0/s1.

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

2-[(2S)-4-[2-[(1-ethylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 511.67 g/mol, XLogP of 3.75, 7 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-ethylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 155124531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).