6-N-(2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine

C21H22N6O3S — CID 168875487

IUPAC6-N-(2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
SMILESCOc1ccccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2cn[nH]c2n1
InChIInChI=1S/C21H22N6O3S/c1-13(2)31(28,29)18-11-7-5-9-16(18)23-19-14-12-22-27-20(14)26-21(25-19)24-15-8-4-6-10-17(15)30-3/h4-13H,1-3H3,(H3,22,23,24,25,26,27)
InChIKeySTZQSRBMPQZQNK-UHFFFAOYSA-N
MW438.51 g/mol
LogP4.03
Rot. Bonds7

About 6-N-(2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine

6-N-(2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine (PubChem CID 168875487) has the molecular formula C21H22N6O3S and a molecular weight of 438.51 g/mol. Its IUPAC name is 6-N-(2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
PubChem CID168875487
Molecular FormulaC21H22N6O3S
Molecular Weight438.51 g/mol
Exact Mass438.15
IUPAC Name6-N-(2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
SMILESCOc1ccccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2cn[nH]c2n1
InChIInChI=1S/C21H22N6O3S/c1-13(2)31(28,29)18-11-7-5-9-16(18)23-19-14-12-22-27-20(14)26-21(25-19)24-15-8-4-6-10-17(15)30-3/h4-13H,1-3H3,(H3,22,23,24,25,26,27)
InChIKeySTZQSRBMPQZQNK-UHFFFAOYSA-N
XLogP4.03
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N~6~-[5-Methyl-4-(1-Methylpiperidin-4-Yl)-2-(Propan-2-Yloxy)phenyl]-N~4~-[2-(Propan-2-Ylsulfonyl)phenyl]-2h-Pyrazolo[3,4-D]pyrimidine-4,6-Diamine
CID 25160544
6-(1,1-Dioxidothiomorpholin-4-Yl)-N-(3-Methoxyphenyl)-1-Methyl-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 49817355
Pyrazolopyrimidine 2
CID 9604948
Sdccggsk-0000079.P001
CID 9955516
2-N-(5-ethylsulfonyl-2-methoxyphenyl)-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine
CID 10296887
N6-(2-isopropoxy-5-methyl-4-(piperidin-4-yl)phenyl)-N4-(2-(isopropylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 25160548
1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-ol
CID 25226298
1-(3-methoxyphenyl)-N-[(4-methylsulfonylphenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine
CID 53239986
2-N-(2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 121320413
2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 121320420
1-(3-methoxyphenyl)-N-[(E)-(3-methylsulfonylphenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine
CID 9604947
N-(3-methoxyphenyl)-1-methyl-6-(3-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 52949440

Frequently Asked Questions

What is the IUPAC name of 6-N-(2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 6-N-(2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine (CID 168875487) is 6-N-(2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine is COc1ccccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2cn[nH]c2n1.
What is the InChIKey of 6-N-(2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine?
The InChIKey is STZQSRBMPQZQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3S/c1-13(2)31(28,29)18-11-7-5-9-16(18)23-19-14-12-22-27-20(14)26-21(25-19)24-15-8-4-6-10-17(15)30-3/h4-13H,1-3H3,(H3,22,23,24,25,26,27).
What are the key properties of 6-N-(2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine?
6-N-(2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine has a molecular weight of 438.51 g/mol, XLogP of 4.03, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 168875487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).