2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-N-(1,3-thiazol-2-yl)pyrimidine-4,5-diamine

C20H15FN8OS — CID 87527792

IUPAC2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-N-(1,3-thiazol-2-yl)pyrimidine-4,5-diamine
SMILESNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1Nc1nccs1
InChIInChI=1S/C20H15FN8OS/c21-13-4-2-1-3-12(13)11-29-17(14-5-7-30-28-14)9-15(27-29)19-24-10-16(18(22)26-19)25-20-23-6-8-31-20/h1-10H,11H2,(H,23,25)(H2,22,24,26)
InChIKeyNCVRCZMTYYWUJQ-UHFFFAOYSA-N
MW434.46 g/mol
LogP3.96
Rot. Bonds6

About 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-N-(1,3-thiazol-2-yl)pyrimidine-4,5-diamine

2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-N-(1,3-thiazol-2-yl)pyrimidine-4,5-diamine (PubChem CID 87527792) has the molecular formula C20H15FN8OS and a molecular weight of 434.46 g/mol. Its IUPAC name is 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-N-(1,3-thiazol-2-yl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-N-(1,3-thiazol-2-yl)pyrimidine-4,5-diamine
PubChem CID87527792
Molecular FormulaC20H15FN8OS
Molecular Weight434.46 g/mol
Exact Mass434.11
IUPAC Name2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-N-(1,3-thiazol-2-yl)pyrimidine-4,5-diamine
SMILESNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1Nc1nccs1
InChIInChI=1S/C20H15FN8OS/c21-13-4-2-1-3-12(13)11-29-17(14-5-7-30-28-14)9-15(27-29)19-24-10-16(18(22)26-19)25-20-23-6-8-31-20/h1-10H,11H2,(H,23,25)(H2,22,24,26)
InChIKeyNCVRCZMTYYWUJQ-UHFFFAOYSA-N
XLogP3.96
TPSA120.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-N-(1,3-thiazol-2-yl)pyrimidine-4,5-diamine?
The IUPAC name of 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-N-(1,3-thiazol-2-yl)pyrimidine-4,5-diamine (CID 87527792) is 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-N-(1,3-thiazol-2-yl)pyrimidine-4,5-diamine.
What is the SMILES notation for 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-N-(1,3-thiazol-2-yl)pyrimidine-4,5-diamine?
The canonical SMILES for 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-N-(1,3-thiazol-2-yl)pyrimidine-4,5-diamine is Nc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1Nc1nccs1.
What is the InChIKey of 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-N-(1,3-thiazol-2-yl)pyrimidine-4,5-diamine?
The InChIKey is NCVRCZMTYYWUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN8OS/c21-13-4-2-1-3-12(13)11-29-17(14-5-7-30-28-14)9-15(27-29)19-24-10-16(18(22)26-19)25-20-23-6-8-31-20/h1-10H,11H2,(H,23,25)(H2,22,24,26).
What are the key properties of 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-N-(1,3-thiazol-2-yl)pyrimidine-4,5-diamine?
2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-N-(1,3-thiazol-2-yl)pyrimidine-4,5-diamine has a molecular weight of 434.46 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-N-(1,3-thiazol-2-yl)pyrimidine-4,5-diamine is sourced from PubChem (CID 87527792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).