5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-N-(3-fluoro-4-methylsulfonylphenyl)pyrimidine-2,4-diamine;2-phenylethanol

C22H21F3N6O4S — CID 167517401

IUPAC5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-N-(3-fluoro-4-methylsulfonylphenyl)pyrimidine-2,4-diamine;2-phenylethanol
SMILESCS(=O)(=O)c1ccc(Nc2ncc(-c3nnc(C(F)F)o3)c(N)n2)cc1F.OCCc1ccccc1
InChIInChI=1S/C14H11F3N6O3S.C8H10O/c1-27(24,25)9-3-2-6(4-8(9)15)20-14-19-5-7(11(18)21-14)12-22-23-13(26-12)10(16)17;9-7-6-8-4-2-1-3-5-8/h2-5,10H,1H3,(H3,18,19,20,21);1-5,9H,6-7H2
InChIKeyCLKFIVVOVCVGOQ-UHFFFAOYSA-N
MW522.51 g/mol
LogP3.55
Rot. Bonds7

About 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-N-(3-fluoro-4-methylsulfonylphenyl)pyrimidine-2,4-diamine;2-phenylethanol

5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-N-(3-fluoro-4-methylsulfonylphenyl)pyrimidine-2,4-diamine;2-phenylethanol (PubChem CID 167517401) has the molecular formula C22H21F3N6O4S and a molecular weight of 522.51 g/mol. Its IUPAC name is 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-N-(3-fluoro-4-methylsulfonylphenyl)pyrimidine-2,4-diamine;2-phenylethanol.

Molecular Properties

Compound Name5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-N-(3-fluoro-4-methylsulfonylphenyl)pyrimidine-2,4-diamine;2-phenylethanol
PubChem CID167517401
Molecular FormulaC22H21F3N6O4S
Molecular Weight522.51 g/mol
Exact Mass522.13
IUPAC Name5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-N-(3-fluoro-4-methylsulfonylphenyl)pyrimidine-2,4-diamine;2-phenylethanol
SMILESCS(=O)(=O)c1ccc(Nc2ncc(-c3nnc(C(F)F)o3)c(N)n2)cc1F.OCCc1ccccc1
InChIInChI=1S/C14H11F3N6O3S.C8H10O/c1-27(24,25)9-3-2-6(4-8(9)15)20-14-19-5-7(11(18)21-14)12-22-23-13(26-12)10(16)17;9-7-6-8-4-2-1-3-5-8/h2-5,10H,1H3,(H3,18,19,20,21);1-5,9H,6-7H2
InChIKeyCLKFIVVOVCVGOQ-UHFFFAOYSA-N
XLogP3.55
TPSA157.12 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.51
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

2-N-(3-chloro-4-methylsulfonylphenyl)-5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidine-2,4-diamine;2-phenylethanol
CID 167516813
2-N-(3-fluoro-4-methylsulfonylphenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidine-2,4-diamine
CID 167517434
5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-N-(4-methylsulfonylphenyl)pyrimidine-2,4-diamine;2-phenylethanol
CID 167517425
2-N-(3-methyl-4-methylsulfonylphenyl)-5-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrimidine-2,4-diamine;2-phenylethanol
CID 167517555
4-[[4-amino-5-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-2-chloro-N,N-dimethylbenzamide;2-phenylethanol
CID 167516913
4-amino-2-(3-fluoro-4-methylsulfonylanilino)pyrimidine-5-carboxylic acid
CID 167516948
2-N-(3-chloro-4-methylsulfonylphenyl)-5-(1H-1,2,4-triazol-5-yl)pyrimidine-2,4-diamine;2-phenylethanol
CID 167517819
4-[[4-amino-5-(5-ethyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-2-methylbenzamide;2-phenylethanol
CID 167516766
ethyl 4-amino-2-(3-methyl-4-methylsulfonylanilino)pyrimidine-5-carboxylate;2-phenylethanol
CID 167516820
2-N-(3-fluoro-4-methylsulfonylphenyl)-5-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 167516675
(2S)-2-[[2-(3-methyl-4-methylsulfonylanilino)-5-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]-2-phenylethanol
CID 167517261
4-[[4-amino-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-N,N,2-trimethylbenzamide;2-phenylethanol
CID 167517391

Frequently Asked Questions

What is the IUPAC name of 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-N-(3-fluoro-4-methylsulfonylphenyl)pyrimidine-2,4-diamine;2-phenylethanol?
The IUPAC name of 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-N-(3-fluoro-4-methylsulfonylphenyl)pyrimidine-2,4-diamine;2-phenylethanol (CID 167517401) is 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-N-(3-fluoro-4-methylsulfonylphenyl)pyrimidine-2,4-diamine;2-phenylethanol.
What is the SMILES notation for 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-N-(3-fluoro-4-methylsulfonylphenyl)pyrimidine-2,4-diamine;2-phenylethanol?
The canonical SMILES for 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-N-(3-fluoro-4-methylsulfonylphenyl)pyrimidine-2,4-diamine;2-phenylethanol is CS(=O)(=O)c1ccc(Nc2ncc(-c3nnc(C(F)F)o3)c(N)n2)cc1F.OCCc1ccccc1.
What is the InChIKey of 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-N-(3-fluoro-4-methylsulfonylphenyl)pyrimidine-2,4-diamine;2-phenylethanol?
The InChIKey is CLKFIVVOVCVGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N6O3S.C8H10O/c1-27(24,25)9-3-2-6(4-8(9)15)20-14-19-5-7(11(18)21-14)12-22-23-13(26-12)10(16)17;9-7-6-8-4-2-1-3-5-8/h2-5,10H,1H3,(H3,18,19,20,21);1-5,9H,6-7H2.
What are the key properties of 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-N-(3-fluoro-4-methylsulfonylphenyl)pyrimidine-2,4-diamine;2-phenylethanol?
5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-N-(3-fluoro-4-methylsulfonylphenyl)pyrimidine-2,4-diamine;2-phenylethanol has a molecular weight of 522.51 g/mol, XLogP of 3.55, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-N-(3-fluoro-4-methylsulfonylphenyl)pyrimidine-2,4-diamine;2-phenylethanol is sourced from PubChem (CID 167517401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).