4-[[2-[4-(7-chloro-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)piperidin-1-yl]pyrimidin-5-yl]methylamino]benzonitrile

C25H23ClN8O2 — CID 170344626

About 4-[[2-[4-(7-chloro-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)piperidin-1-yl]pyrimidin-5-yl]methylamino]benzonitrile

4-[[2-[4-(7-chloro-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)piperidin-1-yl]pyrimidin-5-yl]methylamino]benzonitrile (PubChem CID 170344626) has the molecular formula C25H23ClN8O2 and a molecular weight of 502.97 g/mol. Its IUPAC name is 4-[[2-[4-(7-chloro-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)piperidin-1-yl]pyrimidin-5-yl]methylamino]benzonitrile.

Molecular Properties

• Compound Name: 4-[[2-[4-(7-chloro-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)piperidin-1-yl]pyrimidin-5-yl]methylamino]benzonitrile
• PubChem CID: 170344626
• Molecular Formula: C25H23ClN8O2
• Molecular Weight: 502.97 g/mol
• Exact Mass: 502.16
• IUPAC Name: 4-[[2-[4-(7-chloro-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)piperidin-1-yl]pyrimidin-5-yl]methylamino]benzonitrile
• SMILES: Cn1c(=O)c(=O)n(C2CCN(c3ncc(CNc4ccc(C#N)cc4)cn3)CC2)c2ncc(Cl)cc21
• InChI: InChI=1S/C25H23ClN8O2/c1-32-21-10-18(26)15-29-22(21)34(24(36)23(32)35)20-6-8-33(9-7-20)25-30-13-17(14-31-25)12-28-19-4-2-16(11-27)3-5-19/h2-5,10,13-15,20,28H,6-9,12H2,1H3
• InChIKey: QBWIZDMERFHUPQ-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 121.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.97
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(7-chloro-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)piperidin-1-yl]pyrimidin-5-yl]methylamino]benzonitrile?

The IUPAC name of 4-[[2-[4-(7-chloro-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)piperidin-1-yl]pyrimidin-5-yl]methylamino]benzonitrile (CID 170344626) is 4-[[2-[4-(7-chloro-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)piperidin-1-yl]pyrimidin-5-yl]methylamino]benzonitrile.

What is the SMILES notation for 4-[[2-[4-(7-chloro-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)piperidin-1-yl]pyrimidin-5-yl]methylamino]benzonitrile?

The canonical SMILES for 4-[[2-[4-(7-chloro-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)piperidin-1-yl]pyrimidin-5-yl]methylamino]benzonitrile is Cn1c(=O)c(=O)n(C2CCN(c3ncc(CNc4ccc(C#N)cc4)cn3)CC2)c2ncc(Cl)cc21.

What is the InChIKey of 4-[[2-[4-(7-chloro-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)piperidin-1-yl]pyrimidin-5-yl]methylamino]benzonitrile?

The InChIKey is QBWIZDMERFHUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN8O2/c1-32-21-10-18(26)15-29-22(21)34(24(36)23(32)35)20-6-8-33(9-7-20)25-30-13-17(14-31-25)12-28-19-4-2-16(11-27)3-5-19/h2-5,10,13-15,20,28H,6-9,12H2,1H3.

What are the key properties of 4-[[2-[4-(7-chloro-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)piperidin-1-yl]pyrimidin-5-yl]methylamino]benzonitrile?

4-[[2-[4-(7-chloro-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)piperidin-1-yl]pyrimidin-5-yl]methylamino]benzonitrile has a molecular weight of 502.97 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[4-(7-chloro-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)piperidin-1-yl]pyrimidin-5-yl]methylamino]benzonitrile is sourced from PubChem (CID 170344626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).