2-N-(3-methyl-1,2-benzoxazol-6-yl)-7-(4-methylphenyl)sulfonyl-4-N-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine

C23H19F3N6O3S — CID 71201219

IUPAC2-N-(3-methyl-1,2-benzoxazol-6-yl)-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(Nc4ccc5c(C)noc5c4)nc32)cc1
InChIInChI=1S/C23H19F3N6O3S/c1-13-3-6-16(7-4-13)36(33,34)32-10-9-18-20(27-12-23(24,25)26)29-22(30-21(18)32)28-15-5-8-17-14(2)31-35-19(17)11-15/h3-11H,12H2,1-2H3,(H2,27,28,29,30)
InChIKeyYTBAOEZFFVCDPU-UHFFFAOYSA-N
MW516.51 g/mol
LogP5.14
Rot. Bonds6

About 2-N-(3-methyl-1,2-benzoxazol-6-yl)-7-(4-methylphenyl)sulfonyl-4-N-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine

2-N-(3-methyl-1,2-benzoxazol-6-yl)-7-(4-methylphenyl)sulfonyl-4-N-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 71201219) has the molecular formula C23H19F3N6O3S and a molecular weight of 516.51 g/mol. Its IUPAC name is 2-N-(3-methyl-1,2-benzoxazol-6-yl)-7-(4-methylphenyl)sulfonyl-4-N-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-methyl-1,2-benzoxazol-6-yl)-7-(4-methylphenyl)sulfonyl-4-N-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID71201219
Molecular FormulaC23H19F3N6O3S
Molecular Weight516.51 g/mol
Exact Mass516.12
IUPAC Name2-N-(3-methyl-1,2-benzoxazol-6-yl)-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(Nc4ccc5c(C)noc5c4)nc32)cc1
InChIInChI=1S/C23H19F3N6O3S/c1-13-3-6-16(7-4-13)36(33,34)32-10-9-18-20(27-12-23(24,25)26)29-22(30-21(18)32)28-15-5-8-17-14(2)31-35-19(17)11-15/h3-11H,12H2,1-2H3,(H2,27,28,29,30)
InChIKeyYTBAOEZFFVCDPU-UHFFFAOYSA-N
XLogP5.14
TPSA114.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.51
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-N-(3-methyl-1,2-benzoxazol-6-yl)-7-(4-methylphenyl)sulfonyl-4-N-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3-methyl-1,2-benzoxazol-6-yl)-7-(4-methylphenyl)sulfonyl-4-N-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 71201219) is 2-N-(3-methyl-1,2-benzoxazol-6-yl)-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-(3-methyl-1,2-benzoxazol-6-yl)-7-(4-methylphenyl)sulfonyl-4-N-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3-methyl-1,2-benzoxazol-6-yl)-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(Nc4ccc5c(C)noc5c4)nc32)cc1.
What is the InChIKey of 2-N-(3-methyl-1,2-benzoxazol-6-yl)-7-(4-methylphenyl)sulfonyl-4-N-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is YTBAOEZFFVCDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6O3S/c1-13-3-6-16(7-4-13)36(33,34)32-10-9-18-20(27-12-23(24,25)26)29-22(30-21(18)32)28-15-5-8-17-14(2)31-35-19(17)11-15/h3-11H,12H2,1-2H3,(H2,27,28,29,30).
What are the key properties of 2-N-(3-methyl-1,2-benzoxazol-6-yl)-7-(4-methylphenyl)sulfonyl-4-N-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine?
2-N-(3-methyl-1,2-benzoxazol-6-yl)-7-(4-methylphenyl)sulfonyl-4-N-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 516.51 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-methyl-1,2-benzoxazol-6-yl)-7-(4-methylphenyl)sulfonyl-4-N-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 71201219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).