2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-1,5-naphthyridin-4-yl]piperazin-2-yl]acetonitrile

C30H31ClN6O — CID 171552474

About 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-1,5-naphthyridin-4-yl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-1,5-naphthyridin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 171552474) has the molecular formula C30H31ClN6O and a molecular weight of 527.07 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-1,5-naphthyridin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-1,5-naphthyridin-4-yl]piperazin-2-yl]acetonitrile
• PubChem CID: 171552474
• Molecular Formula: C30H31ClN6O
• Molecular Weight: 527.07 g/mol
• Exact Mass: 526.22
• IUPAC Name: 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-1,5-naphthyridin-4-yl]piperazin-2-yl]acetonitrile
• SMILES: CN1CCCC1COc1cc(N2CCN[C@@H](CC#N)C2)c2ncc(-c3cccc4cccc(Cl)c34)cc2n1
• InChI: InChI=1S/C30H31ClN6O/c1-36-13-4-7-23(36)19-38-28-16-27(37-14-12-33-22(18-37)10-11-32)30-26(35-28)15-21(17-34-30)24-8-2-5-20-6-3-9-25(31)29(20)24/h2-3,5-6,8-9,15-17,22-23,33H,4,7,10,12-14,18-19H2,1H3/t22-,23?/m0/s1
• InChIKey: MXFWUMPEJJVRHJ-NQCNTLBGSA-N
• XLogP: 5.27
• TPSA: 77.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.07
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-1,5-naphthyridin-4-yl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-1,5-naphthyridin-4-yl]piperazin-2-yl]acetonitrile (CID 171552474) is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-1,5-naphthyridin-4-yl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-1,5-naphthyridin-4-yl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-1,5-naphthyridin-4-yl]piperazin-2-yl]acetonitrile is CN1CCCC1COc1cc(N2CCN[C@@H](CC#N)C2)c2ncc(-c3cccc4cccc(Cl)c34)cc2n1.

What is the InChIKey of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-1,5-naphthyridin-4-yl]piperazin-2-yl]acetonitrile?

The InChIKey is MXFWUMPEJJVRHJ-NQCNTLBGSA-N. The full InChI is InChI=1S/C30H31ClN6O/c1-36-13-4-7-23(36)19-38-28-16-27(37-14-12-33-22(18-37)10-11-32)30-26(35-28)15-21(17-34-30)24-8-2-5-20-6-3-9-25(31)29(20)24/h2-3,5-6,8-9,15-17,22-23,33H,4,7,10,12-14,18-19H2,1H3/t22-,23?/m0/s1.

What are the key properties of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-1,5-naphthyridin-4-yl]piperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-1,5-naphthyridin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 527.07 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-1,5-naphthyridin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 171552474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).