1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(2-fluorophenyl)urea;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-methylpentanamide;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-3-carboxamide;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-2-sulfonamide

C66H58FN25O5S3 — CID 160756162

IUPAC1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(2-fluorophenyl)urea;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-methylpentanamide;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-3-carboxamide;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-2-sulfonamide
SMILESCCC(C)CC(=O)Nc1ccc(-n2ncc3c(N)ncnc32)cc1.Nc1ncnc2c1cnn2-c1ccc(NC(=O)Nc2ccccc2F)cc1.Nc1ncnc2c1cnn2-c1ccc(NC(=O)c2ccsc2)cc1.Nc1ncnc2c1cnn2-c1ccc(NS(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C18H14FN7O.C17H20N6O.C16H12N6OS.C15H12N6O2S2/c19-14-3-1-2-4-15(14)25-18(27)24-11-5-7-12(8-6-11)26-17-13(9-23-26)16(20)21-10-22-17;1-3-11(2)8-15(24)22-12-4-6-13(7-5-12)23-17-14(9-21-23)16(18)19-10-20-17;17-14-13-7-20-22(15(13)19-9-18-14)12-3-1-11(2-4-12)21-16(23)10-5-6-24-8-10;16-14-12-8-19-21(15(12)18-9-17-14)11-5-3-10(4-6-11)20-25(22,23)13-2-1-7-24-13/h1-10H,(H2,20,21,22)(H2,24,25,27);4-7,9-11H,3,8H2,1-2H3,(H,22,24)(H2,18,19,20);1-9H,(H,21,23)(H2,17,18,19);1-9,20H,(H2,16,17,18)
InChIKeyRXLQOHUAKOKZCZ-UHFFFAOYSA-N
MW1396.56 g/mol
LogP10.92
Rot. Bonds15

About 1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(2-fluorophenyl)urea;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-methylpentanamide;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-3-carboxamide;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-2-sulfonamide

1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(2-fluorophenyl)urea;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-methylpentanamide;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-3-carboxamide;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-2-sulfonamide (PubChem CID 160756162) has the molecular formula C66H58FN25O5S3 and a molecular weight of 1396.56 g/mol. Its IUPAC name is 1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(2-fluorophenyl)urea;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-methylpentanamide;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-3-carboxamide;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(2-fluorophenyl)urea;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-methylpentanamide;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-3-carboxamide;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-2-sulfonamide
PubChem CID160756162
Molecular FormulaC66H58FN25O5S3
Molecular Weight1396.56 g/mol
Exact Mass1395.42
IUPAC Name1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(2-fluorophenyl)urea;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-methylpentanamide;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-3-carboxamide;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-2-sulfonamide
SMILESCCC(C)CC(=O)Nc1ccc(-n2ncc3c(N)ncnc32)cc1.Nc1ncnc2c1cnn2-c1ccc(NC(=O)Nc2ccccc2F)cc1.Nc1ncnc2c1cnn2-c1ccc(NC(=O)c2ccsc2)cc1.Nc1ncnc2c1cnn2-c1ccc(NS(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C18H14FN7O.C17H20N6O.C16H12N6OS.C15H12N6O2S2/c19-14-3-1-2-4-15(14)25-18(27)24-11-5-7-12(8-6-11)26-17-13(9-23-26)16(20)21-10-22-17;1-3-11(2)8-15(24)22-12-4-6-13(7-5-12)23-17-14(9-21-23)16(18)19-10-20-17;17-14-13-7-20-22(15(13)19-9-18-14)12-3-1-11(2-4-12)21-16(23)10-5-6-24-8-10;16-14-12-8-19-21(15(12)18-9-17-14)11-5-3-10(4-6-11)20-25(22,23)13-2-1-7-24-13/h1-10H,(H2,20,21,22)(H2,24,25,27);4-7,9-11H,3,8H2,1-2H3,(H,22,24)(H2,18,19,20);1-9H,(H,21,23)(H2,17,18,19);1-9,20H,(H2,16,17,18)
InChIKeyRXLQOHUAKOKZCZ-UHFFFAOYSA-N
XLogP10.92
TPSA423.98 Ų
H-Bond Donors9
H-Bond Acceptors27
Rotatable Bonds15
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001396.56
LogP ≤ 510.92
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1027

Analyze 1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(2-fluorophenyl)urea;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-methylpentanamide;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-3-carboxamide;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-2-sulfonamide with MolForge

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Related Compounds

N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]butanamide;1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(2-fluorophenyl)urea;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-3-carboxamide;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-3-sulfonamide
CID 157303911
2-[4-[[8-[8-[(2-Fluorophenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[4-[[8-[8-[(3-fluorophenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[4-[[8-[8-[(4-fluorophenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[4-[[8-[8-(3-fluorophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(thiophene-3-carbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone
CID 157317242
4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)benzonitrile;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-2-carboxamide;1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-thiophen-2-ylurea;1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-thiophen-3-ylurea;1-(2-methylsulfanylpyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 157659554
1-[4-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]imidazol-1-yl]ethanone;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]pyridine-2-carboxamide;N-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-3-sulfonamide;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-thiophen-3-ylurea;1-[3-[1-(2-methoxyethyl)imidazol-4-yl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 157875946
4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)benzonitrile;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-2-carboxamide;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-3-carboxamide;1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-thiophen-3-ylurea;1-(2-methylsulfanylpyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 158358118
N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]butane-1-sulfonamide;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-methylpentanamide;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-2-carboxamide;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-3-sulfonamide;1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-thiophen-3-ylurea
CID 158496402
N-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]butanamide;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(2-fluorophenyl)urea;N-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-methoxypropanamide;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-propan-2-ylurea;N-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-2-sulfonamide;1-[3-(1H-pyrazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 158812116
N-(4-fluorophenyl)-1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide;N-(4-fluorophenyl)-1-propan-2-yl-6-thiophen-3-ylpyrazolo[5,4-b]pyridine-4-carboxamide;N-(3-methylphenyl)-1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 158865872
N-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]benzamide;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-2-carboxamide;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-3-sulfonamide;1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-thiophen-3-ylurea;1-(3-chloro-4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 158867880
N-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]butane-1-sulfonamide;N-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-methylpentanamide;N-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-3-sulfonamide;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-thiophen-3-ylurea;1-(4-pyrrol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 159108249
3-[1-(benzenesulfonyl)pyrazol-4-yl]-5-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;1-[4-[3-[1-(benzenesulfonyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]ethanone;N,N-dimethyl-4-[3-(1-propylsulfonylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;4-[3-(1-ethylsulfonylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;N-methyl-4-[3-(1-thiophen-2-ylsulfonylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide
CID 159142457
1-[3-(4-Aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methoxybutan-2-one;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methylpentan-2-one;2-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-thiophen-3-ylethanone;1-[3-(butylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(thiophen-3-ylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 159319312

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(2-fluorophenyl)urea;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-methylpentanamide;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-3-carboxamide;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-2-sulfonamide?
The IUPAC name of 1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(2-fluorophenyl)urea;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-methylpentanamide;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-3-carboxamide;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-2-sulfonamide (CID 160756162) is 1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(2-fluorophenyl)urea;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-methylpentanamide;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-3-carboxamide;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-2-sulfonamide.
What is the SMILES notation for 1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(2-fluorophenyl)urea;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-methylpentanamide;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-3-carboxamide;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-2-sulfonamide?
The canonical SMILES for 1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(2-fluorophenyl)urea;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-methylpentanamide;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-3-carboxamide;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-2-sulfonamide is CCC(C)CC(=O)Nc1ccc(-n2ncc3c(N)ncnc32)cc1.Nc1ncnc2c1cnn2-c1ccc(NC(=O)Nc2ccccc2F)cc1.Nc1ncnc2c1cnn2-c1ccc(NC(=O)c2ccsc2)cc1.Nc1ncnc2c1cnn2-c1ccc(NS(=O)(=O)c2cccs2)cc1.
What is the InChIKey of 1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(2-fluorophenyl)urea;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-methylpentanamide;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-3-carboxamide;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-2-sulfonamide?
The InChIKey is RXLQOHUAKOKZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN7O.C17H20N6O.C16H12N6OS.C15H12N6O2S2/c19-14-3-1-2-4-15(14)25-18(27)24-11-5-7-12(8-6-11)26-17-13(9-23-26)16(20)21-10-22-17;1-3-11(2)8-15(24)22-12-4-6-13(7-5-12)23-17-14(9-21-23)16(18)19-10-20-17;17-14-13-7-20-22(15(13)19-9-18-14)12-3-1-11(2-4-12)21-16(23)10-5-6-24-8-10;16-14-12-8-19-21(15(12)18-9-17-14)11-5-3-10(4-6-11)20-25(22,23)13-2-1-7-24-13/h1-10H,(H2,20,21,22)(H2,24,25,27);4-7,9-11H,3,8H2,1-2H3,(H,22,24)(H2,18,19,20);1-9H,(H,21,23)(H2,17,18,19);1-9,20H,(H2,16,17,18).
What are the key properties of 1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(2-fluorophenyl)urea;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-methylpentanamide;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-3-carboxamide;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-2-sulfonamide?
1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(2-fluorophenyl)urea;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-methylpentanamide;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-3-carboxamide;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-2-sulfonamide has a molecular weight of 1396.56 g/mol, XLogP of 10.92, 15 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(2-fluorophenyl)urea;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-methylpentanamide;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-3-carboxamide;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 160756162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).