1-[4-[4-[(5,8-dimethyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl)amino]pyrazol-1-yl]piperidin-1-yl]ethanone

C27H30N8O — CID 56602725

IUPAC1-[4-[4-[(5,8-dimethyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl)amino]pyrazol-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(n2cc(Nc3ncc4c(n3)-c3c(nn(C)c3-c3ccccc3)CC4C)cn2)CC1
InChIInChI=1S/C27H30N8O/c1-17-13-23-24(26(33(3)32-23)19-7-5-4-6-8-19)25-22(17)15-28-27(31-25)30-20-14-29-35(16-20)21-9-11-34(12-10-21)18(2)36/h4-8,14-17,21H,9-13H2,1-3H3,(H,28,30,31)
InChIKeyYEJNYTDLBBGDQT-UHFFFAOYSA-N
MW482.59 g/mol
LogP4.33
Rot. Bonds4

About 1-[4-[4-[(5,8-dimethyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl)amino]pyrazol-1-yl]piperidin-1-yl]ethanone

1-[4-[4-[(5,8-dimethyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl)amino]pyrazol-1-yl]piperidin-1-yl]ethanone (PubChem CID 56602725) has the molecular formula C27H30N8O and a molecular weight of 482.59 g/mol. Its IUPAC name is 1-[4-[4-[(5,8-dimethyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl)amino]pyrazol-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[(5,8-dimethyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl)amino]pyrazol-1-yl]piperidin-1-yl]ethanone
PubChem CID56602725
Molecular FormulaC27H30N8O
Molecular Weight482.59 g/mol
Exact Mass482.25
IUPAC Name1-[4-[4-[(5,8-dimethyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl)amino]pyrazol-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(n2cc(Nc3ncc4c(n3)-c3c(nn(C)c3-c3ccccc3)CC4C)cn2)CC1
InChIInChI=1S/C27H30N8O/c1-17-13-23-24(26(33(3)32-23)19-7-5-4-6-8-19)25-22(17)15-28-27(31-25)30-20-14-29-35(16-20)21-9-11-34(12-10-21)18(2)36/h4-8,14-17,21H,9-13H2,1-3H3,(H,28,30,31)
InChIKeyYEJNYTDLBBGDQT-UHFFFAOYSA-N
XLogP4.33
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(5,8-dimethyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl)amino]pyrazol-1-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[(5,8-dimethyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl)amino]pyrazol-1-yl]piperidin-1-yl]ethanone (CID 56602725) is 1-[4-[4-[(5,8-dimethyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl)amino]pyrazol-1-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[(5,8-dimethyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl)amino]pyrazol-1-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[(5,8-dimethyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl)amino]pyrazol-1-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(n2cc(Nc3ncc4c(n3)-c3c(nn(C)c3-c3ccccc3)CC4C)cn2)CC1.
What is the InChIKey of 1-[4-[4-[(5,8-dimethyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl)amino]pyrazol-1-yl]piperidin-1-yl]ethanone?
The InChIKey is YEJNYTDLBBGDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O/c1-17-13-23-24(26(33(3)32-23)19-7-5-4-6-8-19)25-22(17)15-28-27(31-25)30-20-14-29-35(16-20)21-9-11-34(12-10-21)18(2)36/h4-8,14-17,21H,9-13H2,1-3H3,(H,28,30,31).
What are the key properties of 1-[4-[4-[(5,8-dimethyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl)amino]pyrazol-1-yl]piperidin-1-yl]ethanone?
1-[4-[4-[(5,8-dimethyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl)amino]pyrazol-1-yl]piperidin-1-yl]ethanone has a molecular weight of 482.59 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(5,8-dimethyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl)amino]pyrazol-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 56602725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).