4-[[9-(2-chlorophenyl)-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

C30H32ClN7O2 — CID 56603037

About 4-[[9-(2-chlorophenyl)-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

4-[[9-(2-chlorophenyl)-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 56603037) has the molecular formula C30H32ClN7O2 and a molecular weight of 558.09 g/mol. Its IUPAC name is 4-[[9-(2-chlorophenyl)-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

• Compound Name: 4-[[9-(2-chlorophenyl)-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
• PubChem CID: 56603037
• Molecular Formula: C30H32ClN7O2
• Molecular Weight: 558.09 g/mol
• Exact Mass: 557.23
• IUPAC Name: 4-[[9-(2-chlorophenyl)-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
• SMILES: COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)-c1c(nn(C)c1-c1ccccc1Cl)CC2
• InChI: InChI=1S/C30H32ClN7O2/c1-37-14-12-20(13-15-37)33-29(39)18-8-10-23(25(16-18)40-3)34-30-32-17-19-9-11-24-26(27(19)35-30)28(38(2)36-24)21-6-4-5-7-22(21)31/h4-8,10,16-17,20H,9,11-15H2,1-3H3,(H,33,39)(H,32,34,35)
• InChIKey: ZTIPBSQJJXHPJD-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 97.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.09
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[9-(2-chlorophenyl)-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?

The IUPAC name of 4-[[9-(2-chlorophenyl)-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 56603037) is 4-[[9-(2-chlorophenyl)-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

What is the SMILES notation for 4-[[9-(2-chlorophenyl)-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?

The canonical SMILES for 4-[[9-(2-chlorophenyl)-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)-c1c(nn(C)c1-c1ccccc1Cl)CC2.

What is the InChIKey of 4-[[9-(2-chlorophenyl)-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?

The InChIKey is ZTIPBSQJJXHPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN7O2/c1-37-14-12-20(13-15-37)33-29(39)18-8-10-23(25(16-18)40-3)34-30-32-17-19-9-11-24-26(27(19)35-30)28(38(2)36-24)21-6-4-5-7-22(21)31/h4-8,10,16-17,20H,9,11-15H2,1-3H3,(H,33,39)(H,32,34,35).

What are the key properties of 4-[[9-(2-chlorophenyl)-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?

4-[[9-(2-chlorophenyl)-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 558.09 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[9-(2-chlorophenyl)-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 56603037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).