7-chloro-4-[1-[5-[(2,4-dimethylpiperazin-1-yl)methyl]pyrimidin-2-yl]piperidin-4-yl]-1-methylpyrido[2,3-b]pyrazine-2,3-dione

C24H31ClN8O2 — CID 170344609

About 7-chloro-4-[1-[5-[(2,4-dimethylpiperazin-1-yl)methyl]pyrimidin-2-yl]piperidin-4-yl]-1-methylpyrido[2,3-b]pyrazine-2,3-dione

7-chloro-4-[1-[5-[(2,4-dimethylpiperazin-1-yl)methyl]pyrimidin-2-yl]piperidin-4-yl]-1-methylpyrido[2,3-b]pyrazine-2,3-dione (PubChem CID 170344609) has the molecular formula C24H31ClN8O2 and a molecular weight of 499.02 g/mol. Its IUPAC name is 7-chloro-4-[1-[5-[(2,4-dimethylpiperazin-1-yl)methyl]pyrimidin-2-yl]piperidin-4-yl]-1-methylpyrido[2,3-b]pyrazine-2,3-dione.

Molecular Properties

• Compound Name: 7-chloro-4-[1-[5-[(2,4-dimethylpiperazin-1-yl)methyl]pyrimidin-2-yl]piperidin-4-yl]-1-methylpyrido[2,3-b]pyrazine-2,3-dione
• PubChem CID: 170344609
• Molecular Formula: C24H31ClN8O2
• Molecular Weight: 499.02 g/mol
• Exact Mass: 498.23
• IUPAC Name: 7-chloro-4-[1-[5-[(2,4-dimethylpiperazin-1-yl)methyl]pyrimidin-2-yl]piperidin-4-yl]-1-methylpyrido[2,3-b]pyrazine-2,3-dione
• SMILES: CC1CN(C)CCN1Cc1cnc(N2CCC(n3c(=O)c(=O)n(C)c4cc(Cl)cnc43)CC2)nc1
• InChI: InChI=1S/C24H31ClN8O2/c1-16-14-29(2)8-9-32(16)15-17-11-27-24(28-12-17)31-6-4-19(5-7-31)33-21-20(10-18(25)13-26-21)30(3)22(34)23(33)35/h10-13,16,19H,4-9,14-15H2,1-3H3
• InChIKey: CMPAUVHNFGHJHE-UHFFFAOYSA-N
• XLogP: 1.52
• TPSA: 92.39 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.02
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	0
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 7-chloro-4-[1-[5-[(2,4-dimethylpiperazin-1-yl)methyl]pyrimidin-2-yl]piperidin-4-yl]-1-methylpyrido[2,3-b]pyrazine-2,3-dione?

The IUPAC name of 7-chloro-4-[1-[5-[(2,4-dimethylpiperazin-1-yl)methyl]pyrimidin-2-yl]piperidin-4-yl]-1-methylpyrido[2,3-b]pyrazine-2,3-dione (CID 170344609) is 7-chloro-4-[1-[5-[(2,4-dimethylpiperazin-1-yl)methyl]pyrimidin-2-yl]piperidin-4-yl]-1-methylpyrido[2,3-b]pyrazine-2,3-dione.

What is the SMILES notation for 7-chloro-4-[1-[5-[(2,4-dimethylpiperazin-1-yl)methyl]pyrimidin-2-yl]piperidin-4-yl]-1-methylpyrido[2,3-b]pyrazine-2,3-dione?

The canonical SMILES for 7-chloro-4-[1-[5-[(2,4-dimethylpiperazin-1-yl)methyl]pyrimidin-2-yl]piperidin-4-yl]-1-methylpyrido[2,3-b]pyrazine-2,3-dione is CC1CN(C)CCN1Cc1cnc(N2CCC(n3c(=O)c(=O)n(C)c4cc(Cl)cnc43)CC2)nc1.

What is the InChIKey of 7-chloro-4-[1-[5-[(2,4-dimethylpiperazin-1-yl)methyl]pyrimidin-2-yl]piperidin-4-yl]-1-methylpyrido[2,3-b]pyrazine-2,3-dione?

The InChIKey is CMPAUVHNFGHJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN8O2/c1-16-14-29(2)8-9-32(16)15-17-11-27-24(28-12-17)31-6-4-19(5-7-31)33-21-20(10-18(25)13-26-21)30(3)22(34)23(33)35/h10-13,16,19H,4-9,14-15H2,1-3H3.

What are the key properties of 7-chloro-4-[1-[5-[(2,4-dimethylpiperazin-1-yl)methyl]pyrimidin-2-yl]piperidin-4-yl]-1-methylpyrido[2,3-b]pyrazine-2,3-dione?

7-chloro-4-[1-[5-[(2,4-dimethylpiperazin-1-yl)methyl]pyrimidin-2-yl]piperidin-4-yl]-1-methylpyrido[2,3-b]pyrazine-2,3-dione has a molecular weight of 499.02 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-4-[1-[5-[(2,4-dimethylpiperazin-1-yl)methyl]pyrimidin-2-yl]piperidin-4-yl]-1-methylpyrido[2,3-b]pyrazine-2,3-dione is sourced from PubChem (CID 170344609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).