2-[(2S)-4-[8-chloro-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

C30H32ClN7O — CID 155211212

About 2-[(2S)-4-[8-chloro-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[8-chloro-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 155211212) has the molecular formula C30H32ClN7O and a molecular weight of 542.09 g/mol. Its IUPAC name is 2-[(2S)-4-[8-chloro-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[8-chloro-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• PubChem CID: 155211212
• Molecular Formula: C30H32ClN7O
• Molecular Weight: 542.09 g/mol
• Exact Mass: 541.24
• IUPAC Name: 2-[(2S)-4-[8-chloro-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• SMILES: Cc1cccc2cccc(-c3ncc4c(N5CCN[C@@H](CC#N)C5)nc(OC[C@@H]5CCCN5C)nc4c3Cl)c12
• InChI: InChI=1S/C30H32ClN7O/c1-19-6-3-7-20-8-4-10-23(25(19)20)27-26(31)28-24(16-34-27)29(38-15-13-33-21(17-38)11-12-32)36-30(35-28)39-18-22-9-5-14-37(22)2/h3-4,6-8,10,16,21-22,33H,5,9,11,13-15,17-18H2,1-2H3/t21-,22-/m0/s1
• InChIKey: BTYWJOWLIHTCAU-VXKWHMMOSA-N
• XLogP: 4.97
• TPSA: 90.20 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	542.09
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[(2S)-4-[8-chloro-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 155211212) is 2-[(2S)-4-[8-chloro-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

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

The canonical SMILES for 2-[(2S)-4-[8-chloro-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is Cc1cccc2cccc(-c3ncc4c(N5CCN[C@@H](CC#N)C5)nc(OC[C@@H]5CCCN5C)nc4c3Cl)c12.

What is the InChIKey of 2-[(2S)-4-[8-chloro-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The InChIKey is BTYWJOWLIHTCAU-VXKWHMMOSA-N. The full InChI is InChI=1S/C30H32ClN7O/c1-19-6-3-7-20-8-4-10-23(25(19)20)27-26(31)28-24(16-34-27)29(38-15-13-33-21(17-38)11-12-32)36-30(35-28)39-18-22-9-5-14-37(22)2/h3-4,6-8,10,16,21-22,33H,5,9,11,13-15,17-18H2,1-2H3/t21-,22-/m0/s1.

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

2-[(2S)-4-[8-chloro-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 542.09 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[8-chloro-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 155211212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).