2-N-(2-methoxyphenyl)-6-N-(2-propan-2-ylsulfonylphenyl)-7H-purine-2,6-diamine

C21H22N6O3S — CID 168875486

IUPAC2-N-(2-methoxyphenyl)-6-N-(2-propan-2-ylsulfonylphenyl)-7H-purine-2,6-diamine
SMILESCOc1ccccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2[nH]cnc2n1
InChIInChI=1S/C21H22N6O3S/c1-13(2)31(28,29)17-11-7-5-9-15(17)24-20-18-19(23-12-22-18)26-21(27-20)25-14-8-4-6-10-16(14)30-3/h4-13H,1-3H3,(H3,22,23,24,25,26,27)
InChIKeyHMSBTGPCCLQOJO-UHFFFAOYSA-N
MW438.51 g/mol
LogP4.03
Rot. Bonds7

About 2-N-(2-methoxyphenyl)-6-N-(2-propan-2-ylsulfonylphenyl)-7H-purine-2,6-diamine

2-N-(2-methoxyphenyl)-6-N-(2-propan-2-ylsulfonylphenyl)-7H-purine-2,6-diamine (PubChem CID 168875486) has the molecular formula C21H22N6O3S and a molecular weight of 438.51 g/mol. Its IUPAC name is 2-N-(2-methoxyphenyl)-6-N-(2-propan-2-ylsulfonylphenyl)-7H-purine-2,6-diamine.

Molecular Properties

Compound Name2-N-(2-methoxyphenyl)-6-N-(2-propan-2-ylsulfonylphenyl)-7H-purine-2,6-diamine
PubChem CID168875486
Molecular FormulaC21H22N6O3S
Molecular Weight438.51 g/mol
Exact Mass438.15
IUPAC Name2-N-(2-methoxyphenyl)-6-N-(2-propan-2-ylsulfonylphenyl)-7H-purine-2,6-diamine
SMILESCOc1ccccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2[nH]cnc2n1
InChIInChI=1S/C21H22N6O3S/c1-13(2)31(28,29)17-11-7-5-9-15(17)24-20-18-19(23-12-22-18)26-21(27-20)25-14-8-4-6-10-16(14)30-3/h4-13H,1-3H3,(H3,22,23,24,25,26,27)
InChIKeyHMSBTGPCCLQOJO-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

7H-Adenine, N-(o-methoxyphenyl)-
CID 52000
Mps1-IN-3
CID 91885443
6-(Cyclohexylmethoxy)-N-[4-(Ethylsulfonyl)phenyl]-9h-Purin-2-Amine
CID 86280666
6-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-purine-2,6-diamine
CID 69180122
6-[4-(2-methoxyphenyl)piperazin-1-yl]-7H-purine
CID 212794
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
3-ethoxy-6-[[7-(4-fluoro-2-methylsulfonylanilino)-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile
CID 134455549
8-({2-[4-(2-methoxyphenyl)-1-piperazinyl]-2-oxoethyl}thio)-9H-purin-6-amine
CID 1252113
US10059713, Example 211
CID 118610608
US10059713, Example 267
CID 118610755
US10059713, Example 33
CID 118615526

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-methoxyphenyl)-6-N-(2-propan-2-ylsulfonylphenyl)-7H-purine-2,6-diamine?
The IUPAC name of 2-N-(2-methoxyphenyl)-6-N-(2-propan-2-ylsulfonylphenyl)-7H-purine-2,6-diamine (CID 168875486) is 2-N-(2-methoxyphenyl)-6-N-(2-propan-2-ylsulfonylphenyl)-7H-purine-2,6-diamine.
What is the SMILES notation for 2-N-(2-methoxyphenyl)-6-N-(2-propan-2-ylsulfonylphenyl)-7H-purine-2,6-diamine?
The canonical SMILES for 2-N-(2-methoxyphenyl)-6-N-(2-propan-2-ylsulfonylphenyl)-7H-purine-2,6-diamine is COc1ccccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2[nH]cnc2n1.
What is the InChIKey of 2-N-(2-methoxyphenyl)-6-N-(2-propan-2-ylsulfonylphenyl)-7H-purine-2,6-diamine?
The InChIKey is HMSBTGPCCLQOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3S/c1-13(2)31(28,29)17-11-7-5-9-15(17)24-20-18-19(23-12-22-18)26-21(27-20)25-14-8-4-6-10-16(14)30-3/h4-13H,1-3H3,(H3,22,23,24,25,26,27).
What are the key properties of 2-N-(2-methoxyphenyl)-6-N-(2-propan-2-ylsulfonylphenyl)-7H-purine-2,6-diamine?
2-N-(2-methoxyphenyl)-6-N-(2-propan-2-ylsulfonylphenyl)-7H-purine-2,6-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 2-N-(2-methoxyphenyl)-6-N-(2-propan-2-ylsulfonylphenyl)-7H-purine-2,6-diamine is sourced from PubChem (CID 168875486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).