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

C27H30N8O2 — CID 56602846

IUPAC1-[4-[4-[[9-(4-methoxyphenyl)-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CC1)N2C=C(C=N2)NC3=NC=C4CCC5=NN(C(=C5C4=N3)C6=CC=C(C=C6)OC)C
InChIInChI=1S/C27H30N8O2/c1-17(36)34-12-10-21(11-13-34)35-16-20(15-29-35)30-27-28-14-19-6-9-23-24(25(19)31-27)26(33(2)32-23)18-4-7-22(37-3)8-5-18/h4-5,7-8,14-16,21H,6,9-13H2,1-3H3,(H,28,30,31)
InChIKeyTVPNAVAKVYZWEN-UHFFFAOYSA-N
MW498.60 g/mol
LogP2.30
Rot. Bonds5

About 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

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 (PubChem CID 56602846) has the molecular formula C27H30N8O2 and a molecular weight of 498.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[4-[4-[[9-(4-Methoxyphenyl)-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone
PubChem CID56602846
Molecular FormulaC27H30N8O2
Molecular Weight498.60 g/mol
Exact Mass498.25
IUPAC Name1-[4-[4-[[9-(4-methoxyphenyl)-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CC1)N2C=C(C=N2)NC3=NC=C4CCC5=NN(C(=C5C4=N3)C6=CC=C(C=C6)OC)C
InChIInChI=1S/C27H30N8O2/c1-17(36)34-12-10-21(11-13-34)35-16-20(15-29-35)30-27-28-14-19-6-9-23-24(25(19)31-27)26(33(2)32-23)18-4-7-22(37-3)8-5-18/h4-5,7-8,14-16,21H,6,9-13H2,1-3H3,(H,28,30,31)
InChIKeyTVPNAVAKVYZWEN-UHFFFAOYSA-N
XLogP2.30
TPSA103.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity786

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

Pyrazolo[1,5-b]pyridazine deriv. 69
CID 6539411
Pyrazolo[1,5-b]pyridazine deriv. 70
CID 6539412
2-[4-[4-[[7-(6-Methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide
CID 57397964
1-[(3R,5S)-4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-methoxyphenyl]-3,5-dimethylpiperazin-1-yl]ethanone
CID 132209976
4-[2-(4-methoxyphenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-phenylpyrimidin-2-amine
CID 6539410
5-(4-methoxyphenyl)-N-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 655783
N-cyclopentyl-3-[2-(cyclopentylamino)-4-pyrimidinyl]-2-(4-methoxyphenyl)-pyrazolo[1,5-alpha]pyridin-5-amine
CID 9847463
3-[2-(cyclopentylamino)-4-pyrimidinyl]-N-isopropyl-2-(4-methoxyphenyl)pyrazolo[1,5-alpha]pyridin-5-amine
CID 10114289
(3-(1H-pyrazol-4-yl)pyrrolidin-1-yl)(4-(5-(4-methoxyphenyl)pyrimidin-2-yl)-3,4-dihydroquinoxalin-1(2H)-yl)methanone
CID 52918012
8-Methoxy-2-methyl-5-(2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl)pyrazolo[1,5-c]quinazoline
CID 53317314
2-(4-methoxyphenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone
CID 53320947
(R)-1-(3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)ethanone
CID 58223321

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CCC(CC1)N2C=C(C=N2)NC3=NC=C4CCC5=NN(C(=C5C4=N3)C6=CC=C(C=C6)OC)C.
What is the InChIKey of 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?
The InChIKey is TVPNAVAKVYZWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O2/c1-17(36)34-12-10-21(11-13-34)35-16-20(15-29-35)30-27-28-14-19-6-9-23-24(25(19)31-27)26(33(2)32-23)18-4-7-22(37-3)8-5-18/h4-5,7-8,14-16,21H,6,9-13H2,1-3H3,(H,28,30,31).
What are the key properties of 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?
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 has a molecular weight of 498.60 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 56602846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).