N-(2,6-diethylphenyl)-8-[2-methoxy-4-(oxan-4-ylamino)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide

C33H39N7O3 — CID 44556165

About N-(2,6-diethylphenyl)-8-[2-methoxy-4-(oxan-4-ylamino)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide

N-(2,6-diethylphenyl)-8-[2-methoxy-4-(oxan-4-ylamino)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (PubChem CID 44556165) has the molecular formula C33H39N7O3 and a molecular weight of 581.72 g/mol. Its IUPAC name is N-(2,6-diethylphenyl)-8-[2-methoxy-4-(oxan-4-ylamino)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide.

Molecular Properties

• Compound Name: N-(2,6-diethylphenyl)-8-[2-methoxy-4-(oxan-4-ylamino)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
• PubChem CID: 44556165
• Molecular Formula: C33H39N7O3
• Molecular Weight: 581.72 g/mol
• Exact Mass: 581.31
• IUPAC Name: N-(2,6-diethylphenyl)-8-[2-methoxy-4-(oxan-4-ylamino)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
• SMILES: CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(NC4CCOCC4)cc3OC)nc1-2
• InChI: InChI=1S/C33H39N7O3/c1-5-20-8-7-9-21(6-2)28(20)37-32(41)30-25-12-10-22-19-34-33(38-29(22)31(25)40(3)39-30)36-26-13-11-24(18-27(26)42-4)35-23-14-16-43-17-15-23/h7-9,11,13,18-19,23,35H,5-6,10,12,14-17H2,1-4H3,(H,37,41)(H,34,36,38)
• InChIKey: JWUAXSZYOADTRI-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 115.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.72
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(2,6-diethylphenyl)-8-[2-methoxy-4-(oxan-4-ylamino)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?

The IUPAC name of N-(2,6-diethylphenyl)-8-[2-methoxy-4-(oxan-4-ylamino)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (CID 44556165) is N-(2,6-diethylphenyl)-8-[2-methoxy-4-(oxan-4-ylamino)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide.

What is the SMILES notation for N-(2,6-diethylphenyl)-8-[2-methoxy-4-(oxan-4-ylamino)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?

The canonical SMILES for N-(2,6-diethylphenyl)-8-[2-methoxy-4-(oxan-4-ylamino)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide is CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(NC4CCOCC4)cc3OC)nc1-2.

What is the InChIKey of N-(2,6-diethylphenyl)-8-[2-methoxy-4-(oxan-4-ylamino)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?

The InChIKey is JWUAXSZYOADTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N7O3/c1-5-20-8-7-9-21(6-2)28(20)37-32(41)30-25-12-10-22-19-34-33(38-29(22)31(25)40(3)39-30)36-26-13-11-24(18-27(26)42-4)35-23-14-16-43-17-15-23/h7-9,11,13,18-19,23,35H,5-6,10,12,14-17H2,1-4H3,(H,37,41)(H,34,36,38).

What are the key properties of N-(2,6-diethylphenyl)-8-[2-methoxy-4-(oxan-4-ylamino)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?

N-(2,6-diethylphenyl)-8-[2-methoxy-4-(oxan-4-ylamino)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide has a molecular weight of 581.72 g/mol, XLogP of 5.70, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-diethylphenyl)-8-[2-methoxy-4-(oxan-4-ylamino)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide is sourced from PubChem (CID 44556165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).