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

C30H36ClN7O — CID 156554928

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

2-[(2S)-4-[7-(8-chloro-5-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 156554928) has the molecular formula C30H36ClN7O and a molecular weight of 546.12 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-chloro-5-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-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-chloro-5-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• PubChem CID: 156554928
• Molecular Formula: C30H36ClN7O
• Molecular Weight: 546.12 g/mol
• Exact Mass: 545.27
• IUPAC Name: 2-[(2S)-4-[7-(8-chloro-5-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• SMILES: Cc1ccc(Cl)c2c(N3CCc4c(nc(OC[C@@H]5CCCN5C)nc4N4CCN[C@@H](CC#N)C4)C3)cccc12
• InChI: InChI=1S/C30H36ClN7O/c1-20-8-9-25(31)28-23(20)6-3-7-27(28)37-15-11-24-26(18-37)34-30(39-19-22-5-4-14-36(22)2)35-29(24)38-16-13-33-21(17-38)10-12-32/h3,6-9,21-22,33H,4-5,10-11,13-19H2,1-2H3/t21-,22-/m0/s1
• InChIKey: UWTADUPDAVJRFK-VXKWHMMOSA-N
• XLogP: 4.32
• TPSA: 80.55 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	546.12
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[7-(8-chloro-5-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-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-chloro-5-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 156554928) is 2-[(2S)-4-[7-(8-chloro-5-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-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-chloro-5-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-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-chloro-5-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is Cc1ccc(Cl)c2c(N3CCc4c(nc(OC[C@@H]5CCCN5C)nc4N4CCN[C@@H](CC#N)C4)C3)cccc12.

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

The InChIKey is UWTADUPDAVJRFK-VXKWHMMOSA-N. The full InChI is InChI=1S/C30H36ClN7O/c1-20-8-9-25(31)28-23(20)6-3-7-27(28)37-15-11-24-26(18-37)34-30(39-19-22-5-4-14-36(22)2)35-29(24)38-16-13-33-21(17-38)10-12-32/h3,6-9,21-22,33H,4-5,10-11,13-19H2,1-2H3/t21-,22-/m0/s1.

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

2-[(2S)-4-[7-(8-chloro-5-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 546.12 g/mol, XLogP of 4.32, 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-chloro-5-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 156554928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).