N-(3,4-dimethoxyphenyl)-5-(3-methylsulfanylphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine

C20H19N5O2S — CID 71138170

IUPACN-(3,4-dimethoxyphenyl)-5-(3-methylsulfanylphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCOc1ccc(Nc2nc(-c3cccc(SC)c3)nc3cn[nH]c23)cc1OC
InChIInChI=1S/C20H19N5O2S/c1-26-16-8-7-13(10-17(16)27-2)22-20-18-15(11-21-25-18)23-19(24-20)12-5-4-6-14(9-12)28-3/h4-11H,1-3H3,(H,21,25)(H,22,23,24)
InChIKeyJTPAVWRARIKMJP-UHFFFAOYSA-N
MW393.47 g/mol
LogP4.50
Rot. Bonds6

About N-(3,4-dimethoxyphenyl)-5-(3-methylsulfanylphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine

N-(3,4-dimethoxyphenyl)-5-(3-methylsulfanylphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 71138170) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-5-(3-methylsulfanylphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-5-(3-methylsulfanylphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine
PubChem CID71138170
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC NameN-(3,4-dimethoxyphenyl)-5-(3-methylsulfanylphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCOc1ccc(Nc2nc(-c3cccc(SC)c3)nc3cn[nH]c23)cc1OC
InChIInChI=1S/C20H19N5O2S/c1-26-16-8-7-13(10-17(16)27-2)22-20-18-15(11-21-25-18)23-19(24-20)12-5-4-6-14(9-12)28-3/h4-11H,1-3H3,(H,21,25)(H,22,23,24)
InChIKeyJTPAVWRARIKMJP-UHFFFAOYSA-N
XLogP4.50
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[7-(3,4-dimethoxyanilino)-1H-pyrazolo[4,5-d]pyrimidin-5-yl]phenyl]methanesulfonamide
CID 71138114
5-(2,6-difluorophenyl)-N-(3-ethoxy-4-methoxyphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine
CID 90105224
5-(3,4-dimethoxyphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine
CID 141346954
N-(3,4-dimethoxyphenyl)-7-methylsulfonyl-3H-pyrazolo[5,4-c]quinolin-4-amine
CID 90103116
4-(3,4-dimethoxyanilino)-3H-pyrazolo[5,4-c]quinoline-8-carbonitrile
CID 71139125
3-(3,4-dimethoxyphenyl)-N-(3-methylsulfanylphenyl)-1,2,4-oxadiazol-5-amine
CID 20912166
2-N,3-N-bis(3,4-dimethoxyphenyl)benzo[g]quinoxaline-2,3-diamine
CID 70165713
5-(4-methoxyphenyl)-N-(4-morpholin-4-ylphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine
CID 71138008
N-(4-morpholin-4-ylphenyl)-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[4,5-d]pyrimidin-7-amine
CID 71138160
3-[7-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]-1H-pyrazolo[4,5-d]pyrimidin-5-yl]benzenesulfonamide
CID 66574876
5-(2-fluorophenyl)-N-(3-methylsulfonylphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine
CID 71138332
2-(3-aminophenyl)-6,7-dimethoxy-N-(3,4,5-trimethoxyphenyl)quinazolin-4-amine
CID 117092365

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-5-(3-methylsulfanylphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of N-(3,4-dimethoxyphenyl)-5-(3-methylsulfanylphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine (CID 71138170) is N-(3,4-dimethoxyphenyl)-5-(3-methylsulfanylphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-5-(3-methylsulfanylphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-5-(3-methylsulfanylphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine is COc1ccc(Nc2nc(-c3cccc(SC)c3)nc3cn[nH]c23)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-5-(3-methylsulfanylphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is JTPAVWRARIKMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S/c1-26-16-8-7-13(10-17(16)27-2)22-20-18-15(11-21-25-18)23-19(24-20)12-5-4-6-14(9-12)28-3/h4-11H,1-3H3,(H,21,25)(H,22,23,24).
What are the key properties of N-(3,4-dimethoxyphenyl)-5-(3-methylsulfanylphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine?
N-(3,4-dimethoxyphenyl)-5-(3-methylsulfanylphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 393.47 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-5-(3-methylsulfanylphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 71138170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).