2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)pyrazol-3-yl]pyrimidin-4-amine

C17H13FN6S — CID 68642374

IUPAC2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)pyrazol-3-yl]pyrimidin-4-amine
SMILESNc1ccnc(-c2cc(-c3nccs3)n(Cc3ccccc3F)n2)n1
InChIInChI=1S/C17H13FN6S/c18-12-4-2-1-3-11(12)10-24-14(17-21-7-8-25-17)9-13(23-24)16-20-6-5-15(19)22-16/h1-9H,10H2,(H2,19,20,22)
InChIKeyRALQIYWFQMRELL-UHFFFAOYSA-N
MW352.40 g/mol
LogP3.23
Rot. Bonds4

About 2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)pyrazol-3-yl]pyrimidin-4-amine

2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)pyrazol-3-yl]pyrimidin-4-amine (PubChem CID 68642374) has the molecular formula C17H13FN6S and a molecular weight of 352.40 g/mol. Its IUPAC name is 2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)pyrazol-3-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)pyrazol-3-yl]pyrimidin-4-amine
PubChem CID68642374
Molecular FormulaC17H13FN6S
Molecular Weight352.40 g/mol
Exact Mass352.09
IUPAC Name2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)pyrazol-3-yl]pyrimidin-4-amine
SMILESNc1ccnc(-c2cc(-c3nccs3)n(Cc3ccccc3F)n2)n1
InChIInChI=1S/C17H13FN6S/c18-12-4-2-1-3-11(12)10-24-14(17-21-7-8-25-17)9-13(23-24)16-20-6-5-15(19)22-16/h1-9H,10H2,(H2,19,20,22)
InChIKeyRALQIYWFQMRELL-UHFFFAOYSA-N
XLogP3.23
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)pyrazol-3-yl]pyrimidin-4-amine?
The IUPAC name of 2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)pyrazol-3-yl]pyrimidin-4-amine (CID 68642374) is 2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)pyrazol-3-yl]pyrimidin-4-amine.
What is the SMILES notation for 2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)pyrazol-3-yl]pyrimidin-4-amine?
The canonical SMILES for 2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)pyrazol-3-yl]pyrimidin-4-amine is Nc1ccnc(-c2cc(-c3nccs3)n(Cc3ccccc3F)n2)n1.
What is the InChIKey of 2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)pyrazol-3-yl]pyrimidin-4-amine?
The InChIKey is RALQIYWFQMRELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN6S/c18-12-4-2-1-3-11(12)10-24-14(17-21-7-8-25-17)9-13(23-24)16-20-6-5-15(19)22-16/h1-9H,10H2,(H2,19,20,22).
What are the key properties of 2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)pyrazol-3-yl]pyrimidin-4-amine?
2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)pyrazol-3-yl]pyrimidin-4-amine has a molecular weight of 352.40 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)pyrazol-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 68642374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).