1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methylhexan-2-one;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]pentan-2-one;1-(2-methylsulfanylpyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C44H47N17O2S — CID 158710437

IUPAC1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methylhexan-2-one;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]pentan-2-one;1-(2-methylsulfanylpyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCC(C)CC(=O)Cc1cccc(-n2ncc3c(N)ncnc32)c1.CCCC(=O)Cc1cccc(-n2ncc3c(N)ncnc32)c1.CSc1nccc(-n2ncc3c(N)ncnc32)n1
InChIInChI=1S/C18H21N5O.C16H17N5O.C10H9N7S/c1-3-12(2)7-15(24)9-13-5-4-6-14(8-13)23-18-16(10-22-23)17(19)20-11-21-18;1-2-4-13(22)8-11-5-3-6-12(7-11)21-16-14(9-20-21)15(17)18-10-19-16;1-18-10-12-3-2-7(16-10)17-9-6(4-15-17)8(11)13-5-14-9/h4-6,8,10-12H,3,7,9H2,1-2H3,(H2,19,20,21);3,5-7,9-10H,2,4,8H2,1H3,(H2,17,18,19);2-5H,1H3,(H2,11,13,14)
InChIKeyIIQKKIJUUCWAIE-UHFFFAOYSA-N
MW878.04 g/mol
LogP6.16
Rot. Bonds13

About 1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methylhexan-2-one;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]pentan-2-one;1-(2-methylsulfanylpyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methylhexan-2-one;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]pentan-2-one;1-(2-methylsulfanylpyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 158710437) has the molecular formula C44H47N17O2S and a molecular weight of 878.04 g/mol. Its IUPAC name is 1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methylhexan-2-one;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]pentan-2-one;1-(2-methylsulfanylpyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methylhexan-2-one;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]pentan-2-one;1-(2-methylsulfanylpyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID158710437
Molecular FormulaC44H47N17O2S
Molecular Weight878.04 g/mol
Exact Mass877.38
IUPAC Name1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methylhexan-2-one;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]pentan-2-one;1-(2-methylsulfanylpyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCC(C)CC(=O)Cc1cccc(-n2ncc3c(N)ncnc32)c1.CCCC(=O)Cc1cccc(-n2ncc3c(N)ncnc32)c1.CSc1nccc(-n2ncc3c(N)ncnc32)n1
InChIInChI=1S/C18H21N5O.C16H17N5O.C10H9N7S/c1-3-12(2)7-15(24)9-13-5-4-6-14(8-13)23-18-16(10-22-23)17(19)20-11-21-18;1-2-4-13(22)8-11-5-3-6-12(7-11)21-16-14(9-20-21)15(17)18-10-19-16;1-18-10-12-3-2-7(16-10)17-9-6(4-15-17)8(11)13-5-14-9/h4-6,8,10-12H,3,7,9H2,1-2H3,(H2,19,20,21);3,5-7,9-10H,2,4,8H2,1H3,(H2,17,18,19);2-5H,1H3,(H2,11,13,14)
InChIKeyIIQKKIJUUCWAIE-UHFFFAOYSA-N
XLogP6.16
TPSA268.78 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500878.04
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Analyze 1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methylhexan-2-one;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]pentan-2-one;1-(2-methylsulfanylpyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine with MolForge

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Related Compounds

N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)pyrimidin-2-yl]-3-methylpentanamide;1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(2-methylsulfanylpyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 158931716
1-[3-(1-fluoroethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 157410004
1-(3-pyridin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 11995962
1-(3-chlorophenyl)-4-ethylsulfanylpyrazolo[5,4-d]pyrimidine
CID 7475893
1-(3,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 82192765
1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(3-methoxyphenyl)urea
CID 11996253
methyl (2R)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylbutanoate
CID 7199695
1-(4-ethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 82192766
2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
CID 7475896
N,N-diethyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 862680
2-(4-methylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidin-6-yl)sulfanylbutanamide
CID 10737192
N-benzyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide
CID 3168223

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methylhexan-2-one;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]pentan-2-one;1-(2-methylsulfanylpyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methylhexan-2-one;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]pentan-2-one;1-(2-methylsulfanylpyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 158710437) is 1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methylhexan-2-one;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]pentan-2-one;1-(2-methylsulfanylpyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methylhexan-2-one;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]pentan-2-one;1-(2-methylsulfanylpyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methylhexan-2-one;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]pentan-2-one;1-(2-methylsulfanylpyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is CCC(C)CC(=O)Cc1cccc(-n2ncc3c(N)ncnc32)c1.CCCC(=O)Cc1cccc(-n2ncc3c(N)ncnc32)c1.CSc1nccc(-n2ncc3c(N)ncnc32)n1.
What is the InChIKey of 1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methylhexan-2-one;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]pentan-2-one;1-(2-methylsulfanylpyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is IIQKKIJUUCWAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O.C16H17N5O.C10H9N7S/c1-3-12(2)7-15(24)9-13-5-4-6-14(8-13)23-18-16(10-22-23)17(19)20-11-21-18;1-2-4-13(22)8-11-5-3-6-12(7-11)21-16-14(9-20-21)15(17)18-10-19-16;1-18-10-12-3-2-7(16-10)17-9-6(4-15-17)8(11)13-5-14-9/h4-6,8,10-12H,3,7,9H2,1-2H3,(H2,19,20,21);3,5-7,9-10H,2,4,8H2,1H3,(H2,17,18,19);2-5H,1H3,(H2,11,13,14).
What are the key properties of 1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methylhexan-2-one;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]pentan-2-one;1-(2-methylsulfanylpyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methylhexan-2-one;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]pentan-2-one;1-(2-methylsulfanylpyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 878.04 g/mol, XLogP of 6.16, 13 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methylhexan-2-one;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]pentan-2-one;1-(2-methylsulfanylpyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 158710437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).