2-[(2-methoxy-4-methylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C17H16N6OS — CID 146268698

IUPAC2-[(2-methoxy-4-methylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1cc(C)ccc1Cn1cc2c(N)nc(-c3ccsn3)nc2n1
InChIInChI=1S/C17H16N6OS/c1-10-3-4-11(14(7-10)24-2)8-23-9-12-15(18)19-17(20-16(12)21-23)13-5-6-25-22-13/h3-7,9H,8H2,1-2H3,(H2,18,19,20,21)
InChIKeyXNAHPPQVIOPUFR-UHFFFAOYSA-N
MW352.42 g/mol
LogP2.90
Rot. Bonds4

About 2-[(2-methoxy-4-methylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine

2-[(2-methoxy-4-methylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 146268698) has the molecular formula C17H16N6OS and a molecular weight of 352.42 g/mol. Its IUPAC name is 2-[(2-methoxy-4-methylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[(2-methoxy-4-methylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID146268698
Molecular FormulaC17H16N6OS
Molecular Weight352.42 g/mol
Exact Mass352.11
IUPAC Name2-[(2-methoxy-4-methylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1cc(C)ccc1Cn1cc2c(N)nc(-c3ccsn3)nc2n1
InChIInChI=1S/C17H16N6OS/c1-10-3-4-11(14(7-10)24-2)8-23-9-12-15(18)19-17(20-16(12)21-23)13-5-6-25-22-13/h3-7,9H,8H2,1-2H3,(H2,18,19,20,21)
InChIKeyXNAHPPQVIOPUFR-UHFFFAOYSA-N
XLogP2.90
TPSA91.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[5-[2-Methoxy-4-(trifluoromethyl)phenyl]thiophen-2-yl]-7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridine
CID 164613273
US11786528, Example 16
CID 146268701
6-(2-Methoxyphenyl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
CID 148302875
6-(2-Cyclopropyl-6-methoxyphenyl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
CID 150825798
6-(2-Methoxy-6-methylphenyl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
CID 154942746
2-(3-phenylmethoxyphenyl)-N-(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 49790461
2-N-[(2-methoxyphenyl)methyl]-4-N-(2-pyrazol-1-ylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
CID 49792746
7-N-butyl-1-[[4-(imidazol-1-ylmethyl)-2-methoxyphenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 146328630
US11786528, Example 2
CID 146268674
US11786528, Example 37
CID 146268689
US11786528, Example 44
CID 146268691
US11786528, Example 42
CID 146268699

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxy-4-methylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 2-[(2-methoxy-4-methylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 146268698) is 2-[(2-methoxy-4-methylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[(2-methoxy-4-methylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 2-[(2-methoxy-4-methylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine is COc1cc(C)ccc1Cn1cc2c(N)nc(-c3ccsn3)nc2n1.
What is the InChIKey of 2-[(2-methoxy-4-methylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is XNAHPPQVIOPUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6OS/c1-10-3-4-11(14(7-10)24-2)8-23-9-12-15(18)19-17(20-16(12)21-23)13-5-6-25-22-13/h3-7,9H,8H2,1-2H3,(H2,18,19,20,21).
What are the key properties of 2-[(2-methoxy-4-methylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
2-[(2-methoxy-4-methylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 352.42 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxy-4-methylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 146268698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).