2-[(3S)-1-[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile

C25H26ClN5S — CID 167696365

About 2-[(3S)-1-[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile

2-[(3S)-1-[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile (PubChem CID 167696365) has the molecular formula C25H26ClN5S and a molecular weight of 464.04 g/mol. Its IUPAC name is 2-[(3S)-1-[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(3S)-1-[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile
• PubChem CID: 167696365
• Molecular Formula: C25H26ClN5S
• Molecular Weight: 464.04 g/mol
• Exact Mass: 463.16
• IUPAC Name: 2-[(3S)-1-[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile
• SMILES: CSc1nc2c(c(N3CCC[C@@H](CC#N)C3)n1)CCN(c1cccc3cccc(Cl)c13)C2
• InChI: InChI=1S/C25H26ClN5S/c1-32-25-28-21-16-30(22-9-3-7-18-6-2-8-20(26)23(18)22)14-11-19(21)24(29-25)31-13-4-5-17(15-31)10-12-27/h2-3,6-9,17H,4-5,10-11,13-16H2,1H3/t17-/m0/s1
• InChIKey: NMEBYEMOPNMUAP-KRWDZBQOSA-N
• XLogP: 5.70
• TPSA: 56.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.04
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile?

The IUPAC name of 2-[(3S)-1-[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile (CID 167696365) is 2-[(3S)-1-[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile.

What is the SMILES notation for 2-[(3S)-1-[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile?

The canonical SMILES for 2-[(3S)-1-[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile is CSc1nc2c(c(N3CCC[C@@H](CC#N)C3)n1)CCN(c1cccc3cccc(Cl)c13)C2.

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

The InChIKey is NMEBYEMOPNMUAP-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H26ClN5S/c1-32-25-28-21-16-30(22-9-3-7-18-6-2-8-20(26)23(18)22)14-11-19(21)24(29-25)31-13-4-5-17(15-31)10-12-27/h2-3,6-9,17H,4-5,10-11,13-16H2,1H3/t17-/m0/s1.

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

2-[(3S)-1-[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile has a molecular weight of 464.04 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-1-[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile is sourced from PubChem (CID 167696365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).