2-[4-(7-isoquinolin-4-yl-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile;1-methylpyrrolidine

C28H36N8O — CID 142595399

About 2-[4-(7-isoquinolin-4-yl-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile;1-methylpyrrolidine

2-[4-(7-isoquinolin-4-yl-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile;1-methylpyrrolidine (PubChem CID 142595399) has the molecular formula C28H36N8O and a molecular weight of 500.65 g/mol. Its IUPAC name is 2-[4-(7-isoquinolin-4-yl-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile;1-methylpyrrolidine.

Molecular Properties

• Compound Name: 2-[4-(7-isoquinolin-4-yl-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile;1-methylpyrrolidine
• PubChem CID: 142595399
• Molecular Formula: C28H36N8O
• Molecular Weight: 500.65 g/mol
• Exact Mass: 500.30
• IUPAC Name: 2-[4-(7-isoquinolin-4-yl-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile;1-methylpyrrolidine
• SMILES: CN1CCCC1.COc1nc2c(c(N3CCNC(CC#N)C3)n1)CCN(c1cncc3ccccc13)C2
• InChI: InChI=1S/C23H25N7O.C5H11N/c1-31-23-27-20-15-29(21-13-25-12-16-4-2-3-5-18(16)21)10-7-19(20)22(28-23)30-11-9-26-17(14-30)6-8-24;1-6-4-2-3-5-6/h2-5,12-13,17,26H,6-7,9-11,14-15H2,1H3;2-5H2,1H3
• InChIKey: MNBGXHQZOUOCIZ-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 93.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.65
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-(7-isoquinolin-4-yl-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile;1-methylpyrrolidine?

The IUPAC name of 2-[4-(7-isoquinolin-4-yl-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile;1-methylpyrrolidine (CID 142595399) is 2-[4-(7-isoquinolin-4-yl-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile;1-methylpyrrolidine.

What is the SMILES notation for 2-[4-(7-isoquinolin-4-yl-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile;1-methylpyrrolidine?

The canonical SMILES for 2-[4-(7-isoquinolin-4-yl-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile;1-methylpyrrolidine is CN1CCCC1.COc1nc2c(c(N3CCNC(CC#N)C3)n1)CCN(c1cncc3ccccc13)C2.

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

The InChIKey is MNBGXHQZOUOCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O.C5H11N/c1-31-23-27-20-15-29(21-13-25-12-16-4-2-3-5-18(16)21)10-7-19(20)22(28-23)30-11-9-26-17(14-30)6-8-24;1-6-4-2-3-5-6/h2-5,12-13,17,26H,6-7,9-11,14-15H2,1H3;2-5H2,1H3.

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

2-[4-(7-isoquinolin-4-yl-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile;1-methylpyrrolidine has a molecular weight of 500.65 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(7-isoquinolin-4-yl-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile;1-methylpyrrolidine is sourced from PubChem (CID 142595399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).