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

C25H29N9 — CID 56602844

IUPAC8-methyl-9-phenyl-N-[1-(2-piperazin-1-ylethyl)pyrazol-3-yl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine
SMILESCn1nc2c(c1-c1ccccc1)-c1nc(Nc3ccn(CCN4CCNCC4)n3)ncc1CC2
InChIInChI=1S/C25H29N9/c1-32-24(18-5-3-2-4-6-18)22-20(30-32)8-7-19-17-27-25(29-23(19)22)28-21-9-12-34(31-21)16-15-33-13-10-26-11-14-33/h2-6,9,12,17,26H,7-8,10-11,13-16H2,1H3,(H,27,28,29,31)
InChIKeyITTIOCBORUGHNT-UHFFFAOYSA-N
MW455.57 g/mol
LogP2.49
Rot. Bonds6

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

8-methyl-9-phenyl-N-[1-(2-piperazin-1-ylethyl)pyrazol-3-yl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine (PubChem CID 56602844) has the molecular formula C25H29N9 and a molecular weight of 455.57 g/mol. Its IUPAC name is 8-methyl-9-phenyl-N-[1-(2-piperazin-1-ylethyl)pyrazol-3-yl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine.

Molecular Properties

Compound Name8-methyl-9-phenyl-N-[1-(2-piperazin-1-ylethyl)pyrazol-3-yl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine
PubChem CID56602844
Molecular FormulaC25H29N9
Molecular Weight455.57 g/mol
Exact Mass455.25
IUPAC Name8-methyl-9-phenyl-N-[1-(2-piperazin-1-ylethyl)pyrazol-3-yl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine
SMILESCn1nc2c(c1-c1ccccc1)-c1nc(Nc3ccn(CCN4CCNCC4)n3)ncc1CC2
InChIInChI=1S/C25H29N9/c1-32-24(18-5-3-2-4-6-18)22-20(30-32)8-7-19-17-27-25(29-23(19)22)28-21-9-12-34(31-21)16-15-33-13-10-26-11-14-33/h2-6,9,12,17,26H,7-8,10-11,13-16H2,1H3,(H,27,28,29,31)
InChIKeyITTIOCBORUGHNT-UHFFFAOYSA-N
XLogP2.49
TPSA88.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-9-phenyl-N-[1-(2-piperazin-1-ylethyl)pyrazol-3-yl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine?
The IUPAC name of 8-methyl-9-phenyl-N-[1-(2-piperazin-1-ylethyl)pyrazol-3-yl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine (CID 56602844) is 8-methyl-9-phenyl-N-[1-(2-piperazin-1-ylethyl)pyrazol-3-yl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine.
What is the SMILES notation for 8-methyl-9-phenyl-N-[1-(2-piperazin-1-ylethyl)pyrazol-3-yl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine?
The canonical SMILES for 8-methyl-9-phenyl-N-[1-(2-piperazin-1-ylethyl)pyrazol-3-yl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine is Cn1nc2c(c1-c1ccccc1)-c1nc(Nc3ccn(CCN4CCNCC4)n3)ncc1CC2.
What is the InChIKey of 8-methyl-9-phenyl-N-[1-(2-piperazin-1-ylethyl)pyrazol-3-yl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine?
The InChIKey is ITTIOCBORUGHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N9/c1-32-24(18-5-3-2-4-6-18)22-20(30-32)8-7-19-17-27-25(29-23(19)22)28-21-9-12-34(31-21)16-15-33-13-10-26-11-14-33/h2-6,9,12,17,26H,7-8,10-11,13-16H2,1H3,(H,27,28,29,31).
What are the key properties of 8-methyl-9-phenyl-N-[1-(2-piperazin-1-ylethyl)pyrazol-3-yl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine?
8-methyl-9-phenyl-N-[1-(2-piperazin-1-ylethyl)pyrazol-3-yl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine has a molecular weight of 455.57 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-9-phenyl-N-[1-(2-piperazin-1-ylethyl)pyrazol-3-yl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine is sourced from PubChem (CID 56602844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).