4-N-cyclopropyl-6-N-(3,4-dimethoxyphenyl)-3-methylsulfanyl-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine

C17H20N6O2S — CID 59591709

IUPAC4-N-cyclopropyl-6-N-(3,4-dimethoxyphenyl)-3-methylsulfanyl-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
SMILESCOc1ccc(Nc2nc(NC3CC3)c3c(SC)n[nH]c3n2)cc1OC
InChIInChI=1S/C17H20N6O2S/c1-24-11-7-6-10(8-12(11)25-2)19-17-20-14(18-9-4-5-9)13-15(21-17)22-23-16(13)26-3/h6-9H,4-5H2,1-3H3,(H3,18,19,20,21,22,23)
InChIKeyXXJIQBKXXHDVKX-UHFFFAOYSA-N
MW372.45 g/mol
LogP3.41
Rot. Bonds7

About 4-N-cyclopropyl-6-N-(3,4-dimethoxyphenyl)-3-methylsulfanyl-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine

4-N-cyclopropyl-6-N-(3,4-dimethoxyphenyl)-3-methylsulfanyl-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine (PubChem CID 59591709) has the molecular formula C17H20N6O2S and a molecular weight of 372.45 g/mol. Its IUPAC name is 4-N-cyclopropyl-6-N-(3,4-dimethoxyphenyl)-3-methylsulfanyl-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-cyclopropyl-6-N-(3,4-dimethoxyphenyl)-3-methylsulfanyl-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
PubChem CID59591709
Molecular FormulaC17H20N6O2S
Molecular Weight372.45 g/mol
Exact Mass372.14
IUPAC Name4-N-cyclopropyl-6-N-(3,4-dimethoxyphenyl)-3-methylsulfanyl-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
SMILESCOc1ccc(Nc2nc(NC3CC3)c3c(SC)n[nH]c3n2)cc1OC
InChIInChI=1S/C17H20N6O2S/c1-24-11-7-6-10(8-12(11)25-2)19-17-20-14(18-9-4-5-9)13-15(21-17)22-23-16(13)26-3/h6-9H,4-5H2,1-3H3,(H3,18,19,20,21,22,23)
InChIKeyXXJIQBKXXHDVKX-UHFFFAOYSA-N
XLogP3.41
TPSA96.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-N-cyclopropyl-6-N-(3,4-dimethoxyphenyl)-3-methylsulfinyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 59591780
4-N-cyclobutyl-2-N-(3,4-dimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 16657449
4-N-cyclopropyl-3-methylsulfonyl-6-N-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 24962582
N-cyclopropyl-2-(3,4-dimethoxyanilino)-6-methylpyrimidine-4-carboxamide
CID 109319972
4-(3,4-dimethoxyanilino)cyclohexan-1-ol
CID 82539356
4-N-(3H-benzimidazol-5-yl)-3-methylsulfanyl-6-N-(4-morpholin-4-ylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 59591876
N-(3,4-dimethoxyphenyl)-6-fluoro-1H-indazol-3-amine
CID 162651967
6-amino-4-(3,4-dimethoxyanilino)-1H-1,3,5-triazin-2-one
CID 135789850
5-(3,4-dimethoxyanilino)-6-methyl-2H-1,2,4-triazine-3-thione
CID 23412306
N-[4-[[2-(3-fluoro-4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide
CID 122483203
8-N-cyclopropyl-6-N-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazine-6,8-diamine
CID 121419427
6-chloro-4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-1,3,5-triazine-2,4-diamine;ethane
CID 142875975

Frequently Asked Questions

What is the IUPAC name of 4-N-cyclopropyl-6-N-(3,4-dimethoxyphenyl)-3-methylsulfanyl-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-cyclopropyl-6-N-(3,4-dimethoxyphenyl)-3-methylsulfanyl-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine (CID 59591709) is 4-N-cyclopropyl-6-N-(3,4-dimethoxyphenyl)-3-methylsulfanyl-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-cyclopropyl-6-N-(3,4-dimethoxyphenyl)-3-methylsulfanyl-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-cyclopropyl-6-N-(3,4-dimethoxyphenyl)-3-methylsulfanyl-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine is COc1ccc(Nc2nc(NC3CC3)c3c(SC)n[nH]c3n2)cc1OC.
What is the InChIKey of 4-N-cyclopropyl-6-N-(3,4-dimethoxyphenyl)-3-methylsulfanyl-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine?
The InChIKey is XXJIQBKXXHDVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2S/c1-24-11-7-6-10(8-12(11)25-2)19-17-20-14(18-9-4-5-9)13-15(21-17)22-23-16(13)26-3/h6-9H,4-5H2,1-3H3,(H3,18,19,20,21,22,23).
What are the key properties of 4-N-cyclopropyl-6-N-(3,4-dimethoxyphenyl)-3-methylsulfanyl-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine?
4-N-cyclopropyl-6-N-(3,4-dimethoxyphenyl)-3-methylsulfanyl-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine has a molecular weight of 372.45 g/mol, XLogP of 3.41, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclopropyl-6-N-(3,4-dimethoxyphenyl)-3-methylsulfanyl-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 59591709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).