N-[1-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]pyrazol-3-yl]-8-methyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine

C28H35N9O — CID 56602783

About N-[1-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]pyrazol-3-yl]-8-methyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine

N-[1-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]pyrazol-3-yl]-8-methyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine (PubChem CID 56602783) has the molecular formula C28H35N9O and a molecular weight of 513.65 g/mol. Its IUPAC name is N-[1-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]pyrazol-3-yl]-8-methyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine.

Molecular Properties

• Compound Name: N-[1-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]pyrazol-3-yl]-8-methyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine
• PubChem CID: 56602783
• Molecular Formula: C28H35N9O
• Molecular Weight: 513.65 g/mol
• Exact Mass: 513.30
• IUPAC Name: N-[1-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]pyrazol-3-yl]-8-methyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine
• SMILES: COCCN1CCN(CCn2ccc(Nc3ncc4c(n3)-c3c(nn(C)c3-c3ccccc3)CC4)n2)CC1
• InChI: InChI=1S/C28H35N9O/c1-34-27(21-6-4-3-5-7-21)25-23(32-34)9-8-22-20-29-28(31-26(22)25)30-24-10-11-37(33-24)17-16-35-12-14-36(15-13-35)18-19-38-2/h3-7,10-11,20H,8-9,12-19H2,1-2H3,(H,29,30,31,33)
• InChIKey: HYLUAZCXPZMUBL-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 89.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.65
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]pyrazol-3-yl]-8-methyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine?

The IUPAC name of N-[1-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]pyrazol-3-yl]-8-methyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine (CID 56602783) is N-[1-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]pyrazol-3-yl]-8-methyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine.

What is the SMILES notation for N-[1-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]pyrazol-3-yl]-8-methyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine?

The canonical SMILES for N-[1-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]pyrazol-3-yl]-8-methyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine is COCCN1CCN(CCn2ccc(Nc3ncc4c(n3)-c3c(nn(C)c3-c3ccccc3)CC4)n2)CC1.

What is the InChIKey of N-[1-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]pyrazol-3-yl]-8-methyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine?

The InChIKey is HYLUAZCXPZMUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N9O/c1-34-27(21-6-4-3-5-7-21)25-23(32-34)9-8-22-20-29-28(31-26(22)25)30-24-10-11-37(33-24)17-16-35-12-14-36(15-13-35)18-19-38-2/h3-7,10-11,20H,8-9,12-19H2,1-2H3,(H,29,30,31,33).

What are the key properties of N-[1-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]pyrazol-3-yl]-8-methyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine?

N-[1-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]pyrazol-3-yl]-8-methyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine has a molecular weight of 513.65 g/mol, XLogP of 2.85, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]pyrazol-3-yl]-8-methyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine is sourced from PubChem (CID 56602783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).