4-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)-2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonitrile

C23H30N8 — CID 130430665

About 4-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)-2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonitrile

4-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)-2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonitrile (PubChem CID 130430665) has the molecular formula C23H30N8 and a molecular weight of 418.55 g/mol. Its IUPAC name is 4-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)-2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonitrile.

Molecular Properties

• Compound Name: 4-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)-2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonitrile
• PubChem CID: 130430665
• Molecular Formula: C23H30N8
• Molecular Weight: 418.55 g/mol
• Exact Mass: 418.26
• IUPAC Name: 4-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)-2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonitrile
• SMILES: CN1CCCC(CN(C)c2nc3c(c(N4CCc5cccnc5C4)n2)CN(C#N)C3)C1
• InChI: InChI=1S/C23H30N8/c1-28-9-4-5-17(11-28)12-29(2)23-26-21-14-30(16-24)13-19(21)22(27-23)31-10-7-18-6-3-8-25-20(18)15-31/h3,6,8,17H,4-5,7,9-15H2,1-2H3
• InChIKey: WQFYCGCAQUKAGK-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 75.42 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.55
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)-2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonitrile?

The IUPAC name of 4-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)-2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonitrile (CID 130430665) is 4-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)-2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonitrile.

What is the SMILES notation for 4-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)-2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonitrile?

The canonical SMILES for 4-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)-2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonitrile is CN1CCCC(CN(C)c2nc3c(c(N4CCc5cccnc5C4)n2)CN(C#N)C3)C1.

What is the InChIKey of 4-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)-2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonitrile?

The InChIKey is WQFYCGCAQUKAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N8/c1-28-9-4-5-17(11-28)12-29(2)23-26-21-14-30(16-24)13-19(21)22(27-23)31-10-7-18-6-3-8-25-20(18)15-31/h3,6,8,17H,4-5,7,9-15H2,1-2H3.

What are the key properties of 4-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)-2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonitrile?

4-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)-2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonitrile has a molecular weight of 418.55 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)-2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 130430665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).