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

C16H13FN6S — CID 146268693

IUPAC2-[(3-fluoro-4-methylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(Cn2cc3c(N)nc(-c4ccsn4)nc3n2)cc1F
InChIInChI=1S/C16H13FN6S/c1-9-2-3-10(6-12(9)17)7-23-8-11-14(18)19-16(20-15(11)21-23)13-4-5-24-22-13/h2-6,8H,7H2,1H3,(H2,18,19,20,21)
InChIKeyKBSFAQOTBZHNCM-UHFFFAOYSA-N
MW340.39 g/mol
LogP3.03
Rot. Bonds3

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

2-[(3-fluoro-4-methylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 146268693) has the molecular formula C16H13FN6S and a molecular weight of 340.39 g/mol. Its IUPAC name is 2-[(3-fluoro-4-methylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[(3-fluoro-4-methylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID146268693
Molecular FormulaC16H13FN6S
Molecular Weight340.39 g/mol
Exact Mass340.09
IUPAC Name2-[(3-fluoro-4-methylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(Cn2cc3c(N)nc(-c4ccsn4)nc3n2)cc1F
InChIInChI=1S/C16H13FN6S/c1-9-2-3-10(6-12(9)17)7-23-8-11-14(18)19-16(20-15(11)21-23)13-4-5-24-22-13/h2-6,8H,7H2,1H3,(H2,18,19,20,21)
InChIKeyKBSFAQOTBZHNCM-UHFFFAOYSA-N
XLogP3.03
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Adenosine receptor antagonist 3
CID 146268692
1-[(2-Fluorophenyl)methyl]-4-(2-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine
CID 9858247
2-[1-[(2-Fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-amine
CID 10064603
1-(4-fluoro-benzyl)-6-thiophen-2-yl-1H-[1,2,3]triazolo[4,5-b]pyrazine
CID 11738454
1-[(2-fluorophenyl)methyl]-4-(1H-pyrazol-5-yl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 22015484
1-(2-Fluorobenzyl)-4-(2-thienyl)-1H-pyrazolo[3,4-d]pyrimidine-6-amine
CID 22015493
1-(2-Fluorobenzyl)-4-(2-thiazolyl)-1H-pyrazolo[3,4-d]pyrimidine-6-amine
CID 22015509
2-[[5-(1-Methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]thieno[3,2-c]pyridine
CID 53262575
4-[1-(2-Piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-1,2-thiazole
CID 74767364
3-[1-(2-Fluorobenzyl)-1h-pyrazolo[3,4-b]pyridin-3-yl]-1,2,4-thiadiazol-5(4h)-one
CID 135627650
3-(4-Fluorophenyl)-7-(2-thienyl)pyrazolo[1,5-a]pyrimidine
CID 1472857
1-[(2-Fluorophenyl)methyl]-4-(triazol-1-yl)pyrazolo[5,4-d]pyrimidin-6-amine
CID 44449279

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-methylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 2-[(3-fluoro-4-methylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 146268693) is 2-[(3-fluoro-4-methylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[(3-fluoro-4-methylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 2-[(3-fluoro-4-methylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine is Cc1ccc(Cn2cc3c(N)nc(-c4ccsn4)nc3n2)cc1F.
What is the InChIKey of 2-[(3-fluoro-4-methylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is KBSFAQOTBZHNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN6S/c1-9-2-3-10(6-12(9)17)7-23-8-11-14(18)19-16(20-15(11)21-23)13-4-5-24-22-13/h2-6,8H,7H2,1H3,(H2,18,19,20,21).
What are the key properties of 2-[(3-fluoro-4-methylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
2-[(3-fluoro-4-methylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 340.39 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-4-methylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 146268693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).