9-(2-chlorophenyl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5,8-dimethyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine

C29H32ClN7O — CID 56602973

About 9-(2-chlorophenyl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5,8-dimethyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine

9-(2-chlorophenyl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5,8-dimethyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine (PubChem CID 56602973) has the molecular formula C29H32ClN7O and a molecular weight of 530.08 g/mol. Its IUPAC name is 9-(2-chlorophenyl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5,8-dimethyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine.

Molecular Properties

• Compound Name: 9-(2-chlorophenyl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5,8-dimethyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine
• PubChem CID: 56602973
• Molecular Formula: C29H32ClN7O
• Molecular Weight: 530.08 g/mol
• Exact Mass: 529.24
• IUPAC Name: 9-(2-chlorophenyl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5,8-dimethyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine
• SMILES: COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)-c1c(nn(C)c1-c1ccccc1Cl)CC2C
• InChI: InChI=1S/C29H32ClN7O/c1-18-15-24-26(28(36(3)34-24)20-7-5-6-8-22(20)30)27-21(18)17-31-29(33-27)32-23-10-9-19(16-25(23)38-4)37-13-11-35(2)12-14-37/h5-10,16-18H,11-15H2,1-4H3,(H,31,32,33)
• InChIKey: REJXPVDGVBXCKX-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 71.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.08
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 9-(2-chlorophenyl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5,8-dimethyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine?

The IUPAC name of 9-(2-chlorophenyl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5,8-dimethyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine (CID 56602973) is 9-(2-chlorophenyl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5,8-dimethyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine.

What is the SMILES notation for 9-(2-chlorophenyl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5,8-dimethyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine?

The canonical SMILES for 9-(2-chlorophenyl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5,8-dimethyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine is COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)-c1c(nn(C)c1-c1ccccc1Cl)CC2C.

What is the InChIKey of 9-(2-chlorophenyl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5,8-dimethyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine?

The InChIKey is REJXPVDGVBXCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN7O/c1-18-15-24-26(28(36(3)34-24)20-7-5-6-8-22(20)30)27-21(18)17-31-29(33-27)32-23-10-9-19(16-25(23)38-4)37-13-11-35(2)12-14-37/h5-10,16-18H,11-15H2,1-4H3,(H,31,32,33).

What are the key properties of 9-(2-chlorophenyl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5,8-dimethyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine?

9-(2-chlorophenyl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5,8-dimethyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine has a molecular weight of 530.08 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(2-chlorophenyl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5,8-dimethyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine is sourced from PubChem (CID 56602973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).