2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)pyrazol-3-yl]-8-methyl-7H-purin-6-amine

C19H15FN8S — CID 68642378

IUPAC2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)pyrazol-3-yl]-8-methyl-7H-purin-6-amine
SMILESCc1nc2nc(-c3cc(-c4nccs4)n(Cc4ccccc4F)n3)nc(N)c2[nH]1
InChIInChI=1S/C19H15FN8S/c1-10-23-15-16(21)25-17(26-18(15)24-10)13-8-14(19-22-6-7-29-19)28(27-13)9-11-4-2-3-5-12(11)20/h2-8H,9H2,1H3,(H3,21,23,24,25,26)
InChIKeyQLVPYZUTWIFOCR-UHFFFAOYSA-N
MW406.45 g/mol
LogP3.42
Rot. Bonds4

About 2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)pyrazol-3-yl]-8-methyl-7H-purin-6-amine

2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)pyrazol-3-yl]-8-methyl-7H-purin-6-amine (PubChem CID 68642378) has the molecular formula C19H15FN8S and a molecular weight of 406.45 g/mol. Its IUPAC name is 2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)pyrazol-3-yl]-8-methyl-7H-purin-6-amine.

Molecular Properties

Compound Name2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)pyrazol-3-yl]-8-methyl-7H-purin-6-amine
PubChem CID68642378
Molecular FormulaC19H15FN8S
Molecular Weight406.45 g/mol
Exact Mass406.11
IUPAC Name2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)pyrazol-3-yl]-8-methyl-7H-purin-6-amine
SMILESCc1nc2nc(-c3cc(-c4nccs4)n(Cc4ccccc4F)n3)nc(N)c2[nH]1
InChIInChI=1S/C19H15FN8S/c1-10-23-15-16(21)25-17(26-18(15)24-10)13-8-14(19-22-6-7-29-19)28(27-13)9-11-4-2-3-5-12(11)20/h2-8H,9H2,1H3,(H3,21,23,24,25,26)
InChIKeyQLVPYZUTWIFOCR-UHFFFAOYSA-N
XLogP3.42
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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]-8-methyl-7H-purin-6-amine?
The IUPAC name of 2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)pyrazol-3-yl]-8-methyl-7H-purin-6-amine (CID 68642378) is 2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)pyrazol-3-yl]-8-methyl-7H-purin-6-amine.
What is the SMILES notation for 2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)pyrazol-3-yl]-8-methyl-7H-purin-6-amine?
The canonical SMILES for 2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)pyrazol-3-yl]-8-methyl-7H-purin-6-amine is Cc1nc2nc(-c3cc(-c4nccs4)n(Cc4ccccc4F)n3)nc(N)c2[nH]1.
What is the InChIKey of 2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)pyrazol-3-yl]-8-methyl-7H-purin-6-amine?
The InChIKey is QLVPYZUTWIFOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN8S/c1-10-23-15-16(21)25-17(26-18(15)24-10)13-8-14(19-22-6-7-29-19)28(27-13)9-11-4-2-3-5-12(11)20/h2-8H,9H2,1H3,(H3,21,23,24,25,26).
What are the key properties of 2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)pyrazol-3-yl]-8-methyl-7H-purin-6-amine?
2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)pyrazol-3-yl]-8-methyl-7H-purin-6-amine has a molecular weight of 406.45 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 8 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]-8-methyl-7H-purin-6-amine is sourced from PubChem (CID 68642378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).