(3R)-4-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-6-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]pyrimidin-2-yl]-3-methylmorpholine

C28H28FN7O3S — CID 155654934

IUPAC(3R)-4-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-6-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]pyrimidin-2-yl]-3-methylmorpholine
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4cc(-n5c(C)nnc5C)nc(N5CCOC[C@H]5C)n4)cc(F)cc32)cc1
InChIInChI=1S/C28H28FN7O3S/c1-17-5-7-22(8-6-17)40(37,38)35-10-9-23-24(13-21(29)14-26(23)35)25-15-27(36-19(3)32-33-20(36)4)31-28(30-25)34-11-12-39-16-18(34)2/h5-10,13-15,18H,11-12,16H2,1-4H3/t18-/m1/s1
InChIKeyJAKPLUQERITKRO-GOSISDBHSA-N
MW561.64 g/mol
LogP4.21
Rot. Bonds5

About (3R)-4-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-6-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]pyrimidin-2-yl]-3-methylmorpholine

(3R)-4-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-6-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]pyrimidin-2-yl]-3-methylmorpholine (PubChem CID 155654934) has the molecular formula C28H28FN7O3S and a molecular weight of 561.64 g/mol. Its IUPAC name is (3R)-4-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-6-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]pyrimidin-2-yl]-3-methylmorpholine.

Molecular Properties

Compound Name(3R)-4-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-6-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]pyrimidin-2-yl]-3-methylmorpholine
PubChem CID155654934
Molecular FormulaC28H28FN7O3S
Molecular Weight561.64 g/mol
Exact Mass561.20
IUPAC Name(3R)-4-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-6-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]pyrimidin-2-yl]-3-methylmorpholine
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4cc(-n5c(C)nnc5C)nc(N5CCOC[C@H]5C)n4)cc(F)cc32)cc1
InChIInChI=1S/C28H28FN7O3S/c1-17-5-7-22(8-6-17)40(37,38)35-10-9-23-24(13-21(29)14-26(23)35)25-15-27(36-19(3)32-33-20(36)4)31-28(30-25)34-11-12-39-16-18(34)2/h5-10,13-15,18H,11-12,16H2,1-4H3/t18-/m1/s1
InChIKeyJAKPLUQERITKRO-GOSISDBHSA-N
XLogP4.21
TPSA108.03 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.64
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (3R)-4-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-6-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]pyrimidin-2-yl]-3-methylmorpholine with MolForge

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Related Compounds

6-(4-fluorophenyl)-N,N-dimethyl-3-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)piperazin-1-yl]sulfonylindole-1-carboxamide
CID 44385343
4-[3-[5-(2-Methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]sulfonylmorpholine
CID 155521865
4-[8-Morpholin-4-yl-2-(2-quinolin-2-ylethyl)imidazo[1,2-b]pyridazin-3-yl]benzenesulfonamide
CID 121596862
US10513523, Example 178
CID 122655971
4-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-6-(6-fluoro-1H-indol-4-yl)-2-pyridinyl]-3-methylmorpholine
CID 139406133
4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-(6-fluoro-1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine
CID 155417863
4-[4-(6-fluoro-1H-indol-4-yl)-6-(3-methyl-1,2,4-triazol-4-yl)pyrimidin-2-yl]-3-methylmorpholine
CID 165437045
4-[2-(1-Methylindol-4-yl)-6-(methylsulfonylmethyl)pyrimidin-4-yl]morpholine
CID 71584054
N-[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]-1-(2-morpholin-4-ylethyl)indazol-5-amine
CID 163288463
(R)-4-(2-(1H-indol-4-yl)-7-(methylsulfonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylmorpholine
CID 168874323
(3R)-4-[7-cyclopropylsulfonyl-2-(1H-indol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylmorpholine
CID 169658257
(3R)-4-[6-(1H-indol-4-yl)-1-methylsulfonylpyrazolo[5,4-d]pyrimidin-4-yl]-3-methylmorpholine
CID 169984449

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-6-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]pyrimidin-2-yl]-3-methylmorpholine?
The IUPAC name of (3R)-4-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-6-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]pyrimidin-2-yl]-3-methylmorpholine (CID 155654934) is (3R)-4-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-6-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]pyrimidin-2-yl]-3-methylmorpholine.
What is the SMILES notation for (3R)-4-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-6-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]pyrimidin-2-yl]-3-methylmorpholine?
The canonical SMILES for (3R)-4-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-6-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]pyrimidin-2-yl]-3-methylmorpholine is Cc1ccc(S(=O)(=O)n2ccc3c(-c4cc(-n5c(C)nnc5C)nc(N5CCOC[C@H]5C)n4)cc(F)cc32)cc1.
What is the InChIKey of (3R)-4-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-6-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]pyrimidin-2-yl]-3-methylmorpholine?
The InChIKey is JAKPLUQERITKRO-GOSISDBHSA-N. The full InChI is InChI=1S/C28H28FN7O3S/c1-17-5-7-22(8-6-17)40(37,38)35-10-9-23-24(13-21(29)14-26(23)35)25-15-27(36-19(3)32-33-20(36)4)31-28(30-25)34-11-12-39-16-18(34)2/h5-10,13-15,18H,11-12,16H2,1-4H3/t18-/m1/s1.
What are the key properties of (3R)-4-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-6-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]pyrimidin-2-yl]-3-methylmorpholine?
(3R)-4-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-6-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]pyrimidin-2-yl]-3-methylmorpholine has a molecular weight of 561.64 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-6-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]pyrimidin-2-yl]-3-methylmorpholine is sourced from PubChem (CID 155654934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).