3-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-5-[4-(4-oxopiperidin-1-yl)anilino]-1,2,4-triazine-6-carboxamide

C24H31N9O3 — CID 166452745

About 3-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-5-[4-(4-oxopiperidin-1-yl)anilino]-1,2,4-triazine-6-carboxamide

3-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-5-[4-(4-oxopiperidin-1-yl)anilino]-1,2,4-triazine-6-carboxamide (PubChem CID 166452745) has the molecular formula C24H31N9O3 and a molecular weight of 493.57 g/mol. Its IUPAC name is 3-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-5-[4-(4-oxopiperidin-1-yl)anilino]-1,2,4-triazine-6-carboxamide.

Molecular Properties

• Compound Name: 3-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-5-[4-(4-oxopiperidin-1-yl)anilino]-1,2,4-triazine-6-carboxamide
• PubChem CID: 166452745
• Molecular Formula: C24H31N9O3
• Molecular Weight: 493.57 g/mol
• Exact Mass: 493.25
• IUPAC Name: 3-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-5-[4-(4-oxopiperidin-1-yl)anilino]-1,2,4-triazine-6-carboxamide
• SMILES: CN1CCN(C2CCCN(c3nnc(C(N)=O)c(Nc4ccc(N5CCC(=O)CC5)cc4)n3)C2)C1=O
• InChI: InChI=1S/C24H31N9O3/c1-30-13-14-33(24(30)36)18-3-2-10-32(15-18)23-27-22(20(21(25)35)28-29-23)26-16-4-6-17(7-5-16)31-11-8-19(34)9-12-31/h4-7,18H,2-3,8-15H2,1H3,(H2,25,35)(H,26,27,29)
• InChIKey: QFELZXLTMNMBHA-UHFFFAOYSA-N
• XLogP: 1.22
• TPSA: 140.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.57
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-5-[4-(4-oxopiperidin-1-yl)anilino]-1,2,4-triazine-6-carboxamide?

The IUPAC name of 3-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-5-[4-(4-oxopiperidin-1-yl)anilino]-1,2,4-triazine-6-carboxamide (CID 166452745) is 3-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-5-[4-(4-oxopiperidin-1-yl)anilino]-1,2,4-triazine-6-carboxamide.

What is the SMILES notation for 3-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-5-[4-(4-oxopiperidin-1-yl)anilino]-1,2,4-triazine-6-carboxamide?

The canonical SMILES for 3-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-5-[4-(4-oxopiperidin-1-yl)anilino]-1,2,4-triazine-6-carboxamide is CN1CCN(C2CCCN(c3nnc(C(N)=O)c(Nc4ccc(N5CCC(=O)CC5)cc4)n3)C2)C1=O.

What is the InChIKey of 3-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-5-[4-(4-oxopiperidin-1-yl)anilino]-1,2,4-triazine-6-carboxamide?

The InChIKey is QFELZXLTMNMBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N9O3/c1-30-13-14-33(24(30)36)18-3-2-10-32(15-18)23-27-22(20(21(25)35)28-29-23)26-16-4-6-17(7-5-16)31-11-8-19(34)9-12-31/h4-7,18H,2-3,8-15H2,1H3,(H2,25,35)(H,26,27,29).

What are the key properties of 3-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-5-[4-(4-oxopiperidin-1-yl)anilino]-1,2,4-triazine-6-carboxamide?

3-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-5-[4-(4-oxopiperidin-1-yl)anilino]-1,2,4-triazine-6-carboxamide has a molecular weight of 493.57 g/mol, XLogP of 1.22, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-5-[4-(4-oxopiperidin-1-yl)anilino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 166452745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).