8-[4-[3-(cyanomethyl)piperazin-1-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalene-1-carbonitrile

C30H34N8O — CID 134325750

About 8-[4-[3-(cyanomethyl)piperazin-1-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalene-1-carbonitrile

8-[4-[3-(cyanomethyl)piperazin-1-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalene-1-carbonitrile (PubChem CID 134325750) has the molecular formula C30H34N8O and a molecular weight of 522.66 g/mol. Its IUPAC name is 8-[4-[3-(cyanomethyl)piperazin-1-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalene-1-carbonitrile.

Molecular Properties

• Compound Name: 8-[4-[3-(cyanomethyl)piperazin-1-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalene-1-carbonitrile
• PubChem CID: 134325750
• Molecular Formula: C30H34N8O
• Molecular Weight: 522.66 g/mol
• Exact Mass: 522.29
• IUPAC Name: 8-[4-[3-(cyanomethyl)piperazin-1-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalene-1-carbonitrile
• SMILES: CN1CCCC1COc1nc2c(c(N3CCNC(CC#N)C3)n1)CCN(c1cccc3cccc(C#N)c13)C2
• InChI: InChI=1S/C30H34N8O/c1-36-14-4-8-24(36)20-39-30-34-26-19-37(27-9-3-6-21-5-2-7-22(17-32)28(21)27)15-11-25(26)29(35-30)38-16-13-33-23(18-38)10-12-31/h2-3,5-7,9,23-24,33H,4,8,10-11,13-16,18-20H2,1H3
• InChIKey: JBWARFOLNLVCEC-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 104.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.66
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-[4-[3-(cyanomethyl)piperazin-1-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalene-1-carbonitrile?

The IUPAC name of 8-[4-[3-(cyanomethyl)piperazin-1-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalene-1-carbonitrile (CID 134325750) is 8-[4-[3-(cyanomethyl)piperazin-1-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalene-1-carbonitrile.

What is the SMILES notation for 8-[4-[3-(cyanomethyl)piperazin-1-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalene-1-carbonitrile?

The canonical SMILES for 8-[4-[3-(cyanomethyl)piperazin-1-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalene-1-carbonitrile is CN1CCCC1COc1nc2c(c(N3CCNC(CC#N)C3)n1)CCN(c1cccc3cccc(C#N)c13)C2.

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

The InChIKey is JBWARFOLNLVCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O/c1-36-14-4-8-24(36)20-39-30-34-26-19-37(27-9-3-6-21-5-2-7-22(17-32)28(21)27)15-11-25(26)29(35-30)38-16-13-33-23(18-38)10-12-31/h2-3,5-7,9,23-24,33H,4,8,10-11,13-16,18-20H2,1H3.

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

8-[4-[3-(cyanomethyl)piperazin-1-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalene-1-carbonitrile has a molecular weight of 522.66 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[3-(cyanomethyl)piperazin-1-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 134325750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).