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

C17H16N6OS — CID 146268714

IUPAC2-[(3-methoxy-4-methylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1cc(Cn2cc3c(N)nc(-c4ccsn4)nc3n2)ccc1C
InChIInChI=1S/C17H16N6OS/c1-10-3-4-11(7-14(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)
InChIKeyRRLOWOYVBMFGNU-UHFFFAOYSA-N
MW352.42 g/mol
LogP2.90
Rot. Bonds4

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

2-[(3-methoxy-4-methylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 146268714) has the molecular formula C17H16N6OS and a molecular weight of 352.42 g/mol. Its IUPAC name is 2-[(3-methoxy-4-methylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[(3-methoxy-4-methylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID146268714
Molecular FormulaC17H16N6OS
Molecular Weight352.42 g/mol
Exact Mass352.11
IUPAC Name2-[(3-methoxy-4-methylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1cc(Cn2cc3c(N)nc(-c4ccsn4)nc3n2)ccc1C
InChIInChI=1S/C17H16N6OS/c1-10-3-4-11(7-14(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)
InChIKeyRRLOWOYVBMFGNU-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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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxy-4-methylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 2-[(3-methoxy-4-methylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 146268714) is 2-[(3-methoxy-4-methylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[(3-methoxy-4-methylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 2-[(3-methoxy-4-methylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine is COc1cc(Cn2cc3c(N)nc(-c4ccsn4)nc3n2)ccc1C.
What is the InChIKey of 2-[(3-methoxy-4-methylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is RRLOWOYVBMFGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6OS/c1-10-3-4-11(7-14(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-[(3-methoxy-4-methylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
2-[(3-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-[(3-methoxy-4-methylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 146268714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).