1-(3-chlorophenyl)-N-[2-(8-methoxy-4-methylquinolin-2-yl)-5-methylpyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine

C26H21ClN8O — CID 108779030

IUPAC1-(3-chlorophenyl)-N-[2-(8-methoxy-4-methylquinolin-2-yl)-5-methylpyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1cccc2c(C)cc(-n3nc(C)cc3Nc3ncnc4c3cnn4-c3cccc(Cl)c3)nc12
InChIInChI=1S/C26H21ClN8O/c1-15-10-22(31-24-19(15)8-5-9-21(24)36-3)35-23(11-16(2)33-35)32-25-20-13-30-34(26(20)29-14-28-25)18-7-4-6-17(27)12-18/h4-14H,1-3H3,(H,28,29,32)
InChIKeyDFKJGUQCZDMBRI-UHFFFAOYSA-N
MW496.96 g/mol
LogP5.57
Rot. Bonds5

About 1-(3-chlorophenyl)-N-[2-(8-methoxy-4-methylquinolin-2-yl)-5-methylpyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine

1-(3-chlorophenyl)-N-[2-(8-methoxy-4-methylquinolin-2-yl)-5-methylpyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 108779030) has the molecular formula C26H21ClN8O and a molecular weight of 496.96 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-[2-(8-methoxy-4-methylquinolin-2-yl)-5-methylpyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-[2-(8-methoxy-4-methylquinolin-2-yl)-5-methylpyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID108779030
Molecular FormulaC26H21ClN8O
Molecular Weight496.96 g/mol
Exact Mass496.15
IUPAC Name1-(3-chlorophenyl)-N-[2-(8-methoxy-4-methylquinolin-2-yl)-5-methylpyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1cccc2c(C)cc(-n3nc(C)cc3Nc3ncnc4c3cnn4-c3cccc(Cl)c3)nc12
InChIInChI=1S/C26H21ClN8O/c1-15-10-22(31-24-19(15)8-5-9-21(24)36-3)35-23(11-16(2)33-35)32-25-20-13-30-34(26(20)29-14-28-25)18-7-4-6-17(27)12-18/h4-14H,1-3H3,(H,28,29,32)
InChIKeyDFKJGUQCZDMBRI-UHFFFAOYSA-N
XLogP5.57
TPSA95.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.96
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-8-methoxy-4-methylquinoline
CID 108776977
methyl N-[2-(8-methoxy-4-methylquinolin-2-yl)-5-methylpyrazol-3-yl]carbamate
CID 108747073
2-(2,5-dichlorophenoxy)-N-[2-(8-methoxy-4-methylquinolin-2-yl)-5-methylpyrazol-3-yl]acetamide
CID 108769235
N-(5-methyl-2-quinolin-2-ylpyrazol-3-yl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 108778770
1-(3-chlorophenyl)-N-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 17017215
1-(3-chlorophenyl)-N-(3,5-dichlorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 41476368
(E)-N-[2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 41242121
5-[(6-chloro-5-nitropyrimidin-4-yl)amino]-1-(8-methoxy-4-methylquinolin-2-yl)pyrazole-4-carbonitrile
CID 108779323
4-(4-chlorophenoxy)-N-[2-(8-methoxy-4-methylquinolin-2-yl)-5-methylpyrazol-3-yl]butanamide
CID 108769248
N-[2-(8-methoxy-4-methylquinolin-2-yl)-5-methylpyrazol-3-yl]-6-(4-methylphenyl)pyridazin-3-amine
CID 108779051
1-(3-chlorophenyl)-N-(4-ethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 17017293
methyl 3-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2-hydroxybenzoate
CID 108778450

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-[2-(8-methoxy-4-methylquinolin-2-yl)-5-methylpyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(3-chlorophenyl)-N-[2-(8-methoxy-4-methylquinolin-2-yl)-5-methylpyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 108779030) is 1-(3-chlorophenyl)-N-[2-(8-methoxy-4-methylquinolin-2-yl)-5-methylpyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(3-chlorophenyl)-N-[2-(8-methoxy-4-methylquinolin-2-yl)-5-methylpyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(3-chlorophenyl)-N-[2-(8-methoxy-4-methylquinolin-2-yl)-5-methylpyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine is COc1cccc2c(C)cc(-n3nc(C)cc3Nc3ncnc4c3cnn4-c3cccc(Cl)c3)nc12.
What is the InChIKey of 1-(3-chlorophenyl)-N-[2-(8-methoxy-4-methylquinolin-2-yl)-5-methylpyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is DFKJGUQCZDMBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN8O/c1-15-10-22(31-24-19(15)8-5-9-21(24)36-3)35-23(11-16(2)33-35)32-25-20-13-30-34(26(20)29-14-28-25)18-7-4-6-17(27)12-18/h4-14H,1-3H3,(H,28,29,32).
What are the key properties of 1-(3-chlorophenyl)-N-[2-(8-methoxy-4-methylquinolin-2-yl)-5-methylpyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
1-(3-chlorophenyl)-N-[2-(8-methoxy-4-methylquinolin-2-yl)-5-methylpyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 496.96 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N-[2-(8-methoxy-4-methylquinolin-2-yl)-5-methylpyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 108779030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).