1-[4-[3-[4-amino-3-(8-methyl-2-phenylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]piperazin-1-yl]ethanone

C31H32N8O — CID 159863796

IUPAC1-[4-[3-[4-amino-3-(8-methyl-2-phenylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C2CC(n3nc(-c4ccc5ccc(-c6ccccc6)nc5c4C)c4c(N)ncnc43)C2)CC1
InChIInChI=1S/C31H32N8O/c1-19-25(10-8-22-9-11-26(35-28(19)22)21-6-4-3-5-7-21)29-27-30(32)33-18-34-31(27)39(36-29)24-16-23(17-24)38-14-12-37(13-15-38)20(2)40/h3-11,18,23-24H,12-17H2,1-2H3,(H2,32,33,34)
InChIKeyPUFCFCPLVRHDTI-UHFFFAOYSA-N
MW532.65 g/mol
LogP4.47
Rot. Bonds4

About 1-[4-[3-[4-amino-3-(8-methyl-2-phenylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]piperazin-1-yl]ethanone

1-[4-[3-[4-amino-3-(8-methyl-2-phenylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]piperazin-1-yl]ethanone (PubChem CID 159863796) has the molecular formula C31H32N8O and a molecular weight of 532.65 g/mol. Its IUPAC name is 1-[4-[3-[4-amino-3-(8-methyl-2-phenylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[4-amino-3-(8-methyl-2-phenylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]piperazin-1-yl]ethanone
PubChem CID159863796
Molecular FormulaC31H32N8O
Molecular Weight532.65 g/mol
Exact Mass532.27
IUPAC Name1-[4-[3-[4-amino-3-(8-methyl-2-phenylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C2CC(n3nc(-c4ccc5ccc(-c6ccccc6)nc5c4C)c4c(N)ncnc43)C2)CC1
InChIInChI=1S/C31H32N8O/c1-19-25(10-8-22-9-11-26(35-28(19)22)21-6-4-3-5-7-21)29-27-30(32)33-18-34-31(27)39(36-29)24-16-23(17-24)38-14-12-37(13-15-38)20(2)40/h3-11,18,23-24H,12-17H2,1-2H3,(H2,32,33,34)
InChIKeyPUFCFCPLVRHDTI-UHFFFAOYSA-N
XLogP4.47
TPSA106.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.65
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[4-[3-[4-amino-3-(8-methyl-2-phenylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

3-[4-amino-3-(8-methyl-2-phenylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-methylcyclobutan-1-ol
CID 159690441
methyl 4-[3-[4-amino-5-(8-methyl-2-phenylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazine-1-carboxylate
CID 59519375
1-[[4-[4-amino-3-(8-methyl-2-phenylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methyl]piperidine-4-carboxamide
CID 157263478
acetic acid;1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 162318855
1-[3-(4-methylpiperazin-1-yl)cyclobutyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 22347356
4-[4-amino-3-(6-chloro-2-phenylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-methylcyclohexane-1-carboxamide
CID 66676850
[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethanone
CID 6539955
acetic acid;3-[3-(benzylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 20816995
3-[8-amino-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclobutan-1-ol;1-[4-[3-[8-amino-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclobutyl]piperazin-1-yl]ethanone;1-[4-[3-[8-amino-1-(4-methyl-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclobutyl]piperazin-1-yl]ethanone
CID 158563657
(2S)-2-amino-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-methylpentan-1-one
CID 134222444
1-[4-(aminomethyl)cyclohexyl]-3-(8-fluoro-2-pyridin-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 66676261
acetic acid;azane;3-[4-(1,2-benzoxazol-3-yl)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 69206521

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-amino-3-(8-methyl-2-phenylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-[4-amino-3-(8-methyl-2-phenylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]piperazin-1-yl]ethanone (CID 159863796) is 1-[4-[3-[4-amino-3-(8-methyl-2-phenylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-[4-amino-3-(8-methyl-2-phenylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-[4-amino-3-(8-methyl-2-phenylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C2CC(n3nc(-c4ccc5ccc(-c6ccccc6)nc5c4C)c4c(N)ncnc43)C2)CC1.
What is the InChIKey of 1-[4-[3-[4-amino-3-(8-methyl-2-phenylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]piperazin-1-yl]ethanone?
The InChIKey is PUFCFCPLVRHDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N8O/c1-19-25(10-8-22-9-11-26(35-28(19)22)21-6-4-3-5-7-21)29-27-30(32)33-18-34-31(27)39(36-29)24-16-23(17-24)38-14-12-37(13-15-38)20(2)40/h3-11,18,23-24H,12-17H2,1-2H3,(H2,32,33,34).
What are the key properties of 1-[4-[3-[4-amino-3-(8-methyl-2-phenylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]piperazin-1-yl]ethanone?
1-[4-[3-[4-amino-3-(8-methyl-2-phenylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]piperazin-1-yl]ethanone has a molecular weight of 532.65 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-amino-3-(8-methyl-2-phenylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 159863796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).