(3R)-3-methyl-4-[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]morpholine

C27H27N7O3S — CID 155654954

IUPAC(3R)-3-methyl-4-[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]morpholine
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4nc(-c5ccnn5C)cc(N5CCOC[C@H]5C)n4)ccnc32)cc1
InChIInChI=1S/C27H27N7O3S/c1-18-4-6-20(7-5-18)38(35,36)34-13-10-22-21(8-11-28-27(22)34)26-30-23(24-9-12-29-32(24)3)16-25(31-26)33-14-15-37-17-19(33)2/h4-13,16,19H,14-15,17H2,1-3H3/t19-/m1/s1
InChIKeyDSPFWFXQMDMHDU-LJQANCHMSA-N
MW529.63 g/mol
LogP3.66
Rot. Bonds5

About (3R)-3-methyl-4-[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]morpholine

(3R)-3-methyl-4-[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]morpholine (PubChem CID 155654954) has the molecular formula C27H27N7O3S and a molecular weight of 529.63 g/mol. Its IUPAC name is (3R)-3-methyl-4-[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name(3R)-3-methyl-4-[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]morpholine
PubChem CID155654954
Molecular FormulaC27H27N7O3S
Molecular Weight529.63 g/mol
Exact Mass529.19
IUPAC Name(3R)-3-methyl-4-[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]morpholine
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4nc(-c5ccnn5C)cc(N5CCOC[C@H]5C)n4)ccnc32)cc1
InChIInChI=1S/C27H27N7O3S/c1-18-4-6-20(7-5-18)38(35,36)34-13-10-22-21(8-11-28-27(22)34)26-30-23(24-9-12-29-32(24)3)16-25(31-26)33-14-15-37-17-19(33)2/h4-13,16,19H,14-15,17H2,1-3H3/t19-/m1/s1
InChIKeyDSPFWFXQMDMHDU-LJQANCHMSA-N
XLogP3.66
TPSA108.03 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.63
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (3R)-3-methyl-4-[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]morpholine with MolForge

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Related Compounds

1-methyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]pyrazole-5-carbaldehyde
CID 155654927
(3R)-4-[6-(6-fluoro-4-methyl-3-pyridinyl)-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine
CID 155654946
(3R)-4-[6-(3,5-dimethyl-1-pyrrolidin-3-ylpyrazol-4-yl)-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine
CID 166042011
carbanide;(3R)-4-[6-(3-cyclopropyl-5-methyltriazol-4-yl)-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-(3-cyclopropyl-5-methyltriazol-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;methane;tungsten
CID 159681364
tert-butyl 4-[3,5-dimethyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 166041972
1-(4-methylphenyl)sulfonyl-4-[6-(2-methylpyrazol-3-yl)-2-methylsulfinylpyrimidin-4-yl]pyrrolo[2,3-b]pyridine
CID 155654948
2-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-amine
CID 155654959
(3R)-4-[6-chloro-5-fluoro-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-(2,6-dichloro-5-fluoropyrimidin-4-yl)-3-methylmorpholine;1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
CID 167661659
(3R)-4-[6-chloro-2-[1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine
CID 166041988
carbanide;4-[4-(1,4-dimethylpyrazol-5-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indole-6-carboxylic acid;methane;methyl 4-[4-(1,4-dimethylpyrazol-5-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylindole-6-carboxylate;tungsten
CID 160673259
(3R)-4-[2-[1-(azetidin-3-ylmethyl)pyrrolo[2,3-b]pyridin-4-yl]-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]-3-methylmorpholine
CID 155376200
[4-[4-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite
CID 137418039

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-4-[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]morpholine?
The IUPAC name of (3R)-3-methyl-4-[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]morpholine (CID 155654954) is (3R)-3-methyl-4-[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]morpholine.
What is the SMILES notation for (3R)-3-methyl-4-[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]morpholine?
The canonical SMILES for (3R)-3-methyl-4-[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]morpholine is Cc1ccc(S(=O)(=O)n2ccc3c(-c4nc(-c5ccnn5C)cc(N5CCOC[C@H]5C)n4)ccnc32)cc1.
What is the InChIKey of (3R)-3-methyl-4-[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]morpholine?
The InChIKey is DSPFWFXQMDMHDU-LJQANCHMSA-N. The full InChI is InChI=1S/C27H27N7O3S/c1-18-4-6-20(7-5-18)38(35,36)34-13-10-22-21(8-11-28-27(22)34)26-30-23(24-9-12-29-32(24)3)16-25(31-26)33-14-15-37-17-19(33)2/h4-13,16,19H,14-15,17H2,1-3H3/t19-/m1/s1.
What are the key properties of (3R)-3-methyl-4-[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]morpholine?
(3R)-3-methyl-4-[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]morpholine has a molecular weight of 529.63 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-4-[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]morpholine is sourced from PubChem (CID 155654954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).