2-[(2-methoxy-4-piperazin-1-ylphenyl)methyl]-8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-5,6-dihydropyrazolo[3,4-h]quinazoline

C32H34N8O — CID 140612754

IUPAC2-[(2-methoxy-4-piperazin-1-ylphenyl)methyl]-8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-5,6-dihydropyrazolo[3,4-h]quinazoline
SMILESCOc1cc(N2CCNCC2)ccc1Cc1ncc2c(n1)-c1c(nn(C)c1-c1ccc(-c3cnn(C)c3)cc1)CC2
InChIInChI=1S/C32H34N8O/c1-38-20-25(19-35-38)21-4-6-22(7-5-21)32-30-27(37-39(32)2)11-9-24-18-34-29(36-31(24)30)16-23-8-10-26(17-28(23)41-3)40-14-12-33-13-15-40/h4-8,10,17-20,33H,9,11-16H2,1-3H3
InChIKeyQDCFZNMCGMJWFQ-UHFFFAOYSA-N
MW546.68 g/mol
LogP4.05
Rot. Bonds6

About 2-[(2-methoxy-4-piperazin-1-ylphenyl)methyl]-8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-5,6-dihydropyrazolo[3,4-h]quinazoline

2-[(2-methoxy-4-piperazin-1-ylphenyl)methyl]-8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-5,6-dihydropyrazolo[3,4-h]quinazoline (PubChem CID 140612754) has the molecular formula C32H34N8O and a molecular weight of 546.68 g/mol. Its IUPAC name is 2-[(2-methoxy-4-piperazin-1-ylphenyl)methyl]-8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-5,6-dihydropyrazolo[3,4-h]quinazoline.

Molecular Properties

Compound Name2-[(2-methoxy-4-piperazin-1-ylphenyl)methyl]-8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-5,6-dihydropyrazolo[3,4-h]quinazoline
PubChem CID140612754
Molecular FormulaC32H34N8O
Molecular Weight546.68 g/mol
Exact Mass546.29
IUPAC Name2-[(2-methoxy-4-piperazin-1-ylphenyl)methyl]-8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-5,6-dihydropyrazolo[3,4-h]quinazoline
SMILESCOc1cc(N2CCNCC2)ccc1Cc1ncc2c(n1)-c1c(nn(C)c1-c1ccc(-c3cnn(C)c3)cc1)CC2
InChIInChI=1S/C32H34N8O/c1-38-20-25(19-35-38)21-4-6-22(7-5-21)32-30-27(37-39(32)2)11-9-24-18-34-29(36-31(24)30)16-23-8-10-26(17-28(23)41-3)40-14-12-33-13-15-40/h4-8,10,17-20,33H,9,11-16H2,1-3H3
InChIKeyQDCFZNMCGMJWFQ-UHFFFAOYSA-N
XLogP4.05
TPSA85.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.68
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

Pyrazolo[1,5-b]pyridazine deriv. 42
CID 6539384
7-(4-((1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-3-(3-methoxyphenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 46879451
4-N-(2,3-dimethylindazol-6-yl)-2-N-(3-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine
CID 54673096
2-N-(3-methoxyphenyl)-4-N-methyl-4-N-(2-methylindazol-6-yl)pyrimidine-2,4-diamine
CID 56649380
1-[4-[4-[[9-(4-Methoxyphenyl)-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone
CID 56602846
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
N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-9-[(2-methoxyphenyl)methyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine
CID 68059457
9-benzyl-N-(2-ethoxy-4-piperazin-1-ylphenyl)-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine
CID 68059492
N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-8-methyl-9-(2-methylphenyl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine
CID 68059602
9-benzyl-N-[2-ethoxy-4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine
CID 68059609
9-(2,4-dimethylphenyl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine
CID 68059666
N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-8-methyl-9-[(1S)-1-phenylethyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine
CID 68272090

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxy-4-piperazin-1-ylphenyl)methyl]-8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-5,6-dihydropyrazolo[3,4-h]quinazoline?
The IUPAC name of 2-[(2-methoxy-4-piperazin-1-ylphenyl)methyl]-8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-5,6-dihydropyrazolo[3,4-h]quinazoline (CID 140612754) is 2-[(2-methoxy-4-piperazin-1-ylphenyl)methyl]-8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-5,6-dihydropyrazolo[3,4-h]quinazoline.
What is the SMILES notation for 2-[(2-methoxy-4-piperazin-1-ylphenyl)methyl]-8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-5,6-dihydropyrazolo[3,4-h]quinazoline?
The canonical SMILES for 2-[(2-methoxy-4-piperazin-1-ylphenyl)methyl]-8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-5,6-dihydropyrazolo[3,4-h]quinazoline is COc1cc(N2CCNCC2)ccc1Cc1ncc2c(n1)-c1c(nn(C)c1-c1ccc(-c3cnn(C)c3)cc1)CC2.
What is the InChIKey of 2-[(2-methoxy-4-piperazin-1-ylphenyl)methyl]-8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-5,6-dihydropyrazolo[3,4-h]quinazoline?
The InChIKey is QDCFZNMCGMJWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N8O/c1-38-20-25(19-35-38)21-4-6-22(7-5-21)32-30-27(37-39(32)2)11-9-24-18-34-29(36-31(24)30)16-23-8-10-26(17-28(23)41-3)40-14-12-33-13-15-40/h4-8,10,17-20,33H,9,11-16H2,1-3H3.
What are the key properties of 2-[(2-methoxy-4-piperazin-1-ylphenyl)methyl]-8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-5,6-dihydropyrazolo[3,4-h]quinazoline?
2-[(2-methoxy-4-piperazin-1-ylphenyl)methyl]-8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-5,6-dihydropyrazolo[3,4-h]quinazoline has a molecular weight of 546.68 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxy-4-piperazin-1-ylphenyl)methyl]-8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-5,6-dihydropyrazolo[3,4-h]quinazoline is sourced from PubChem (CID 140612754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).