2-[(3S)-1-[2-[2-[(2R,4S)-1,4-dimethylpyrrolidin-2-yl]ethyl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile

C33H42N6 — CID 158836032

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

2-[(3S)-1-[2-[2-[(2R,4S)-1,4-dimethylpyrrolidin-2-yl]ethyl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile (PubChem CID 158836032) has the molecular formula C33H42N6 and a molecular weight of 522.74 g/mol. Its IUPAC name is 2-[(3S)-1-[2-[2-[(2R,4S)-1,4-dimethylpyrrolidin-2-yl]ethyl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(3S)-1-[2-[2-[(2R,4S)-1,4-dimethylpyrrolidin-2-yl]ethyl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile
• PubChem CID: 158836032
• Molecular Formula: C33H42N6
• Molecular Weight: 522.74 g/mol
• Exact Mass: 522.35
• IUPAC Name: 2-[(3S)-1-[2-[2-[(2R,4S)-1,4-dimethylpyrrolidin-2-yl]ethyl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile
• SMILES: Cc1cccc2cccc(N3CCc4c(nc(CC[C@@H]5C[C@H](C)CN5C)nc4N4CCC[C@@H](CC#N)C4)C3)c12
• InChI: InChI=1S/C33H42N6/c1-23-19-27(37(3)20-23)12-13-31-35-29-22-38(30-11-5-10-26-9-4-7-24(2)32(26)30)18-15-28(29)33(36-31)39-17-6-8-25(21-39)14-16-34/h4-5,7,9-11,23,25,27H,6,8,12-15,17-22H2,1-3H3/t23-,25-,27+/m0/s1
• InChIKey: PGSBRSVDDOAMRI-SCTDOJESSA-N
• XLogP: 5.90
• TPSA: 59.29 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.74
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(3S)-1-[2-[2-[(2R,4S)-1,4-dimethylpyrrolidin-2-yl]ethyl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile (CID 158836032) is 2-[(3S)-1-[2-[2-[(2R,4S)-1,4-dimethylpyrrolidin-2-yl]ethyl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile.

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

The canonical SMILES for 2-[(3S)-1-[2-[2-[(2R,4S)-1,4-dimethylpyrrolidin-2-yl]ethyl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile is Cc1cccc2cccc(N3CCc4c(nc(CC[C@@H]5C[C@H](C)CN5C)nc4N4CCC[C@@H](CC#N)C4)C3)c12.

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

The InChIKey is PGSBRSVDDOAMRI-SCTDOJESSA-N. The full InChI is InChI=1S/C33H42N6/c1-23-19-27(37(3)20-23)12-13-31-35-29-22-38(30-11-5-10-26-9-4-7-24(2)32(26)30)18-15-28(29)33(36-31)39-17-6-8-25(21-39)14-16-34/h4-5,7,9-11,23,25,27H,6,8,12-15,17-22H2,1-3H3/t23-,25-,27+/m0/s1.

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

2-[(3S)-1-[2-[2-[(2R,4S)-1,4-dimethylpyrrolidin-2-yl]ethyl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile has a molecular weight of 522.74 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-1-[2-[2-[(2R,4S)-1,4-dimethylpyrrolidin-2-yl]ethyl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile is sourced from PubChem (CID 158836032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).