2-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-amine

C24H24FN5O3S — CID 155654959

IUPAC2-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-amine
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4nc(N)cc(N5CCOC[C@H]5C)n4)cc(F)cc32)cc1
InChIInChI=1S/C24H24FN5O3S/c1-15-3-5-18(6-4-15)34(31,32)30-8-7-19-20(11-17(25)12-21(19)30)24-27-22(26)13-23(28-24)29-9-10-33-14-16(29)2/h3-8,11-13,16H,9-10,14H2,1-2H3,(H2,26,27,28)/t16-/m1/s1
InChIKeyXNKUFSYEZONVAF-MRXNPFEDSA-N
MW481.55 g/mol
LogP3.59
Rot. Bonds4

About 2-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-amine

2-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-amine (PubChem CID 155654959) has the molecular formula C24H24FN5O3S and a molecular weight of 481.55 g/mol. Its IUPAC name is 2-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-amine
PubChem CID155654959
Molecular FormulaC24H24FN5O3S
Molecular Weight481.55 g/mol
Exact Mass481.16
IUPAC Name2-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-amine
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4nc(N)cc(N5CCOC[C@H]5C)n4)cc(F)cc32)cc1
InChIInChI=1S/C24H24FN5O3S/c1-15-3-5-18(6-4-15)34(31,32)30-8-7-19-20(11-17(25)12-21(19)30)24-27-22(26)13-23(28-24)29-9-10-33-14-16(29)2/h3-8,11-13,16H,9-10,14H2,1-2H3,(H2,26,27,28)/t16-/m1/s1
InChIKeyXNKUFSYEZONVAF-MRXNPFEDSA-N
XLogP3.59
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-amine with MolForge

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Related Compounds

(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)-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
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-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
6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-amine
CID 137417744
(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
ethane;methanethiol;6-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-amine
CID 142518116
2-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-amine;methylsulfanylmethane
CID 142518005
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
(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

Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-amine?
The IUPAC name of 2-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-amine (CID 155654959) is 2-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-amine.
What is the SMILES notation for 2-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-amine?
The canonical SMILES for 2-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-amine is Cc1ccc(S(=O)(=O)n2ccc3c(-c4nc(N)cc(N5CCOC[C@H]5C)n4)cc(F)cc32)cc1.
What is the InChIKey of 2-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-amine?
The InChIKey is XNKUFSYEZONVAF-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H24FN5O3S/c1-15-3-5-18(6-4-15)34(31,32)30-8-7-19-20(11-17(25)12-21(19)30)24-27-22(26)13-23(28-24)29-9-10-33-14-16(29)2/h3-8,11-13,16H,9-10,14H2,1-2H3,(H2,26,27,28)/t16-/m1/s1.
What are the key properties of 2-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-amine?
2-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-amine has a molecular weight of 481.55 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-amine is sourced from PubChem (CID 155654959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).