2-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-7-(4-methylphenyl)sulfonyl-4-N-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine

C26H23F3N6O3S — CID 71201239

IUPAC2-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-7-(4-methylphenyl)sulfonyl-4-N-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCc1ccc(S(=O)(=O)n2ccc3c(NCC(F)(F)F)nc(Nc4ccc(-c5c(C)noc5C)cc4)nc32)cc1
InChIInChI=1S/C26H23F3N6O3S/c1-15-4-10-20(11-5-15)39(36,37)35-13-12-21-23(30-14-26(27,28)29)32-25(33-24(21)35)31-19-8-6-18(7-9-19)22-16(2)34-38-17(22)3/h4-13H,14H2,1-3H3,(H2,30,31,32,33)
InChIKeyYWKKFKYAXMXQRS-UHFFFAOYSA-N
MW556.57 g/mol
LogP5.97
Rot. Bonds7

About 2-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-7-(4-methylphenyl)sulfonyl-4-N-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine

2-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-7-(4-methylphenyl)sulfonyl-4-N-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 71201239) has the molecular formula C26H23F3N6O3S and a molecular weight of 556.57 g/mol. Its IUPAC name is 2-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-7-(4-methylphenyl)sulfonyl-4-N-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-7-(4-methylphenyl)sulfonyl-4-N-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID71201239
Molecular FormulaC26H23F3N6O3S
Molecular Weight556.57 g/mol
Exact Mass556.15
IUPAC Name2-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-7-(4-methylphenyl)sulfonyl-4-N-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCc1ccc(S(=O)(=O)n2ccc3c(NCC(F)(F)F)nc(Nc4ccc(-c5c(C)noc5C)cc4)nc32)cc1
InChIInChI=1S/C26H23F3N6O3S/c1-15-4-10-20(11-5-15)39(36,37)35-13-12-21-23(30-14-26(27,28)29)32-25(33-24(21)35)31-19-8-6-18(7-9-19)22-16(2)34-38-17(22)3/h4-13H,14H2,1-3H3,(H2,30,31,32,33)
InChIKeyYWKKFKYAXMXQRS-UHFFFAOYSA-N
XLogP5.97
TPSA114.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.57
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-7-(4-methylphenyl)sulfonyl-4-N-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-7-(4-methylphenyl)sulfonyl-4-N-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-7-(4-methylphenyl)sulfonyl-4-N-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 71201239) is 2-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-7-(4-methylphenyl)sulfonyl-4-N-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-7-(4-methylphenyl)sulfonyl-4-N-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-7-(4-methylphenyl)sulfonyl-4-N-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine is Cc1ccc(S(=O)(=O)n2ccc3c(NCC(F)(F)F)nc(Nc4ccc(-c5c(C)noc5C)cc4)nc32)cc1.
What is the InChIKey of 2-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-7-(4-methylphenyl)sulfonyl-4-N-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is YWKKFKYAXMXQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6O3S/c1-15-4-10-20(11-5-15)39(36,37)35-13-12-21-23(30-14-26(27,28)29)32-25(33-24(21)35)31-19-8-6-18(7-9-19)22-16(2)34-38-17(22)3/h4-13H,14H2,1-3H3,(H2,30,31,32,33).
What are the key properties of 2-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-7-(4-methylphenyl)sulfonyl-4-N-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine?
2-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-7-(4-methylphenyl)sulfonyl-4-N-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 556.57 g/mol, XLogP of 5.97, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-7-(4-methylphenyl)sulfonyl-4-N-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 71201239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).