4-N-cyclopropyl-6-N-(3,4-dimethoxyphenyl)-3-methylsulfinyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

C17H20N6O3S — CID 59591780

IUPAC4-N-cyclopropyl-6-N-(3,4-dimethoxyphenyl)-3-methylsulfinyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCOc1ccc(Nc2nc(NC3CC3)c3c(S(C)=O)[nH]nc3n2)cc1OC
InChIInChI=1S/C17H20N6O3S/c1-25-11-7-6-10(8-12(11)26-2)19-17-20-14(18-9-4-5-9)13-15(21-17)22-23-16(13)27(3)24/h6-9H,4-5H2,1-3H3,(H3,18,19,20,21,22,23)
InChIKeyZYXJDNRXWGNQML-UHFFFAOYSA-N
MW388.45 g/mol
LogP2.43
Rot. Bonds7

About 4-N-cyclopropyl-6-N-(3,4-dimethoxyphenyl)-3-methylsulfinyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

4-N-cyclopropyl-6-N-(3,4-dimethoxyphenyl)-3-methylsulfinyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 59591780) has the molecular formula C17H20N6O3S and a molecular weight of 388.45 g/mol. Its IUPAC name is 4-N-cyclopropyl-6-N-(3,4-dimethoxyphenyl)-3-methylsulfinyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-cyclopropyl-6-N-(3,4-dimethoxyphenyl)-3-methylsulfinyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID59591780
Molecular FormulaC17H20N6O3S
Molecular Weight388.45 g/mol
Exact Mass388.13
IUPAC Name4-N-cyclopropyl-6-N-(3,4-dimethoxyphenyl)-3-methylsulfinyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCOc1ccc(Nc2nc(NC3CC3)c3c(S(C)=O)[nH]nc3n2)cc1OC
InChIInChI=1S/C17H20N6O3S/c1-25-11-7-6-10(8-12(11)26-2)19-17-20-14(18-9-4-5-9)13-15(21-17)22-23-16(13)27(3)24/h6-9H,4-5H2,1-3H3,(H3,18,19,20,21,22,23)
InChIKeyZYXJDNRXWGNQML-UHFFFAOYSA-N
XLogP2.43
TPSA114.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-N-cyclopropyl-6-N-(3,4-dimethoxyphenyl)-3-methylsulfanyl-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 59591709
4-N-cyclopropyl-3-methylsulfonyl-6-N-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 24962582
4-N-cyclobutyl-2-N-(3,4-dimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 16657449
4-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-methylbenzenesulfonamide
CID 59591683
N-[4-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylacetamide
CID 59591737
N-cyclopropyl-2-(3,4-dimethoxyanilino)-6-methylpyrimidine-4-carboxamide
CID 109319972
4-N-cyclopentyl-3-(3,4-dimethoxyphenyl)-6-N-[2-(2-methoxymorpholin-4-yl)phenyl]-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 175338912
N-cyclopropyl-2-(3,4-dimethoxyanilino)-1,3-thiazole-4-carboxamide
CID 16955471
4-(3,4-dimethoxyanilino)cyclohexan-1-ol
CID 82539356
6-amino-4-(3,4-dimethoxyanilino)-1H-1,3,5-triazin-2-one
CID 135789850
4-[[4-(cyclohexylamino)-3-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-3-methoxy-N-methylbenzamide
CID 168968587
8-N-cyclopropyl-6-N-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazine-6,8-diamine
CID 121419427

Frequently Asked Questions

What is the IUPAC name of 4-N-cyclopropyl-6-N-(3,4-dimethoxyphenyl)-3-methylsulfinyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-cyclopropyl-6-N-(3,4-dimethoxyphenyl)-3-methylsulfinyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 59591780) is 4-N-cyclopropyl-6-N-(3,4-dimethoxyphenyl)-3-methylsulfinyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-cyclopropyl-6-N-(3,4-dimethoxyphenyl)-3-methylsulfinyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-cyclopropyl-6-N-(3,4-dimethoxyphenyl)-3-methylsulfinyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine is COc1ccc(Nc2nc(NC3CC3)c3c(S(C)=O)[nH]nc3n2)cc1OC.
What is the InChIKey of 4-N-cyclopropyl-6-N-(3,4-dimethoxyphenyl)-3-methylsulfinyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is ZYXJDNRXWGNQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O3S/c1-25-11-7-6-10(8-12(11)26-2)19-17-20-14(18-9-4-5-9)13-15(21-17)22-23-16(13)27(3)24/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-methylsulfinyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine?
4-N-cyclopropyl-6-N-(3,4-dimethoxyphenyl)-3-methylsulfinyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 388.45 g/mol, XLogP of 2.43, 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-methylsulfinyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 59591780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).