1-methyl-8-[4-(4-methylpiperazin-1-yl)anilino]-N-[(2-methyl-4-pyridinyl)methyl]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide

C29H33N9O — CID 46829290

About 1-methyl-8-[4-(4-methylpiperazin-1-yl)anilino]-N-[(2-methyl-4-pyridinyl)methyl]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide

1-methyl-8-[4-(4-methylpiperazin-1-yl)anilino]-N-[(2-methyl-4-pyridinyl)methyl]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (PubChem CID 46829290) has the molecular formula C29H33N9O and a molecular weight of 523.65 g/mol. Its IUPAC name is 1-methyl-8-[4-(4-methylpiperazin-1-yl)anilino]-N-[(2-methyl-4-pyridinyl)methyl]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide.

Molecular Properties

• Compound Name: 1-methyl-8-[4-(4-methylpiperazin-1-yl)anilino]-N-[(2-methyl-4-pyridinyl)methyl]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
• PubChem CID: 46829290
• Molecular Formula: C29H33N9O
• Molecular Weight: 523.65 g/mol
• Exact Mass: 523.28
• IUPAC Name: 1-methyl-8-[4-(4-methylpiperazin-1-yl)anilino]-N-[(2-methyl-4-pyridinyl)methyl]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
• SMILES: Cc1cc(CNC(=O)c2nn(C)c3c2CCc2cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc2-3)ccn1
• InChI: InChI=1S/C29H33N9O/c1-19-16-20(10-11-30-19)17-31-28(39)26-24-9-4-21-18-32-29(34-25(21)27(24)37(3)35-26)33-22-5-7-23(8-6-22)38-14-12-36(2)13-15-38/h5-8,10-11,16,18H,4,9,12-15,17H2,1-3H3,(H,31,39)(H,32,33,34)
• InChIKey: BMPXFYMECYEYOL-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 104.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.65
LogP ≤ 5	3.10
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 1-methyl-8-[4-(4-methylpiperazin-1-yl)anilino]-N-[(2-methyl-4-pyridinyl)methyl]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?

The IUPAC name of 1-methyl-8-[4-(4-methylpiperazin-1-yl)anilino]-N-[(2-methyl-4-pyridinyl)methyl]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (CID 46829290) is 1-methyl-8-[4-(4-methylpiperazin-1-yl)anilino]-N-[(2-methyl-4-pyridinyl)methyl]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide.

What is the SMILES notation for 1-methyl-8-[4-(4-methylpiperazin-1-yl)anilino]-N-[(2-methyl-4-pyridinyl)methyl]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?

The canonical SMILES for 1-methyl-8-[4-(4-methylpiperazin-1-yl)anilino]-N-[(2-methyl-4-pyridinyl)methyl]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide is Cc1cc(CNC(=O)c2nn(C)c3c2CCc2cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc2-3)ccn1.

What is the InChIKey of 1-methyl-8-[4-(4-methylpiperazin-1-yl)anilino]-N-[(2-methyl-4-pyridinyl)methyl]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?

The InChIKey is BMPXFYMECYEYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N9O/c1-19-16-20(10-11-30-19)17-31-28(39)26-24-9-4-21-18-32-29(34-25(21)27(24)37(3)35-26)33-22-5-7-23(8-6-22)38-14-12-36(2)13-15-38/h5-8,10-11,16,18H,4,9,12-15,17H2,1-3H3,(H,31,39)(H,32,33,34).

What are the key properties of 1-methyl-8-[4-(4-methylpiperazin-1-yl)anilino]-N-[(2-methyl-4-pyridinyl)methyl]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?

1-methyl-8-[4-(4-methylpiperazin-1-yl)anilino]-N-[(2-methyl-4-pyridinyl)methyl]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide has a molecular weight of 523.65 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-8-[4-(4-methylpiperazin-1-yl)anilino]-N-[(2-methyl-4-pyridinyl)methyl]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide is sourced from PubChem (CID 46829290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).