4-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-4-methylphenyl]sulfinylpiperazin-2-one;2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]benzenesulfinamide

C38H36F3N11O3S2 — CID 144679248

IUPAC4-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-4-methylphenyl]sulfinylpiperazin-2-one;2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]benzenesulfinamide
SMILESC[C@@H](NS(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)nc1)C(F)(F)F.Cc1ccc(S(=O)N2CCNC(=O)C2)c(-c2ccc(-c3cnc(N)nc3)nc2)c1
InChIInChI=1S/C20H20N6O2S.C18H16F3N5OS/c1-13-2-5-18(29(28)26-7-6-22-19(27)12-26)16(8-13)14-3-4-17(23-9-14)15-10-24-20(21)25-11-15;1-11(18(19,20)21)26-28(27)16-5-3-2-4-14(16)12-6-7-15(23-8-12)13-9-24-17(22)25-10-13/h2-5,8-11H,6-7,12H2,1H3,(H,22,27)(H2,21,24,25);2-11,26H,1H3,(H2,22,24,25)/t;11-,28?/m.1/s1
InChIKeyFMZPHVPCQMUQEX-CGYXTTMHSA-N
MW815.91 g/mol
LogP4.90
Rot. Bonds9

About 4-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-4-methylphenyl]sulfinylpiperazin-2-one;2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]benzenesulfinamide

4-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-4-methylphenyl]sulfinylpiperazin-2-one;2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]benzenesulfinamide (PubChem CID 144679248) has the molecular formula C38H36F3N11O3S2 and a molecular weight of 815.91 g/mol. Its IUPAC name is 4-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-4-methylphenyl]sulfinylpiperazin-2-one;2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]benzenesulfinamide.

Molecular Properties

Compound Name4-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-4-methylphenyl]sulfinylpiperazin-2-one;2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]benzenesulfinamide
PubChem CID144679248
Molecular FormulaC38H36F3N11O3S2
Molecular Weight815.91 g/mol
Exact Mass815.24
IUPAC Name4-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-4-methylphenyl]sulfinylpiperazin-2-one;2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]benzenesulfinamide
SMILESC[C@@H](NS(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)nc1)C(F)(F)F.Cc1ccc(S(=O)N2CCNC(=O)C2)c(-c2ccc(-c3cnc(N)nc3)nc2)c1
InChIInChI=1S/C20H20N6O2S.C18H16F3N5OS/c1-13-2-5-18(29(28)26-7-6-22-19(27)12-26)16(8-13)14-3-4-17(23-9-14)15-10-24-20(21)25-11-15;1-11(18(19,20)21)26-28(27)16-5-3-2-4-14(16)12-6-7-15(23-8-12)13-9-24-17(22)25-10-13/h2-5,8-11H,6-7,12H2,1H3,(H,22,27)(H2,21,24,25);2-11,26H,1H3,(H2,22,24,25)/t;11-,28?/m.1/s1
InChIKeyFMZPHVPCQMUQEX-CGYXTTMHSA-N
XLogP4.90
TPSA207.89 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.91
LogP ≤ 54.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 4-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-4-methylphenyl]sulfinylpiperazin-2-one;2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]benzenesulfinamide with MolForge

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Related Compounds

US9580411, Example 86
CID 73507615
US9580411, Example 83
CID 73507978
4-({2-[6-(2-Aminopyrimidin-5-yl)pyridin-3-yl]phenyl}sulfonyl)piperazin-2-one
CID 90313233
(2S)-1-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methyl]piperidine-2-carboxamide
CID 137642995
N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide
CID 164628829
(2S)-1-(4-fluorophenyl)sulfonyl-N-[[2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 49832405
(2S)-1-(4-fluorophenyl)sulfonyl-N-[[2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 49832569
(2S)-1-(4-fluorophenyl)sulfonyl-N-[[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 49832570
4-[[8-[6-(3-Oxopiperazin-1-yl)pyridin-3-yl]-6-(trifluoromethyl)quinazolin-2-yl]amino]benzenesulfonamide
CID 67101616
N-[3-[4-(4-fluorophenyl)-6-(2-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfonylpropanamide
CID 67271863
(2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-1-(4-phenylphenyl)sulfonyl-4-pyrido[3,4-b]pyrazin-2-ylpiperazine-2-carboxamide
CID 67408112
1-[(2-Methylpyrimidin-4-yl)-piperidin-4-ylmethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one
CID 70281184

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-4-methylphenyl]sulfinylpiperazin-2-one;2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]benzenesulfinamide?
The IUPAC name of 4-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-4-methylphenyl]sulfinylpiperazin-2-one;2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]benzenesulfinamide (CID 144679248) is 4-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-4-methylphenyl]sulfinylpiperazin-2-one;2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]benzenesulfinamide.
What is the SMILES notation for 4-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-4-methylphenyl]sulfinylpiperazin-2-one;2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]benzenesulfinamide?
The canonical SMILES for 4-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-4-methylphenyl]sulfinylpiperazin-2-one;2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]benzenesulfinamide is C[C@@H](NS(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)nc1)C(F)(F)F.Cc1ccc(S(=O)N2CCNC(=O)C2)c(-c2ccc(-c3cnc(N)nc3)nc2)c1.
What is the InChIKey of 4-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-4-methylphenyl]sulfinylpiperazin-2-one;2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]benzenesulfinamide?
The InChIKey is FMZPHVPCQMUQEX-CGYXTTMHSA-N. The full InChI is InChI=1S/C20H20N6O2S.C18H16F3N5OS/c1-13-2-5-18(29(28)26-7-6-22-19(27)12-26)16(8-13)14-3-4-17(23-9-14)15-10-24-20(21)25-11-15;1-11(18(19,20)21)26-28(27)16-5-3-2-4-14(16)12-6-7-15(23-8-12)13-9-24-17(22)25-10-13/h2-5,8-11H,6-7,12H2,1H3,(H,22,27)(H2,21,24,25);2-11,26H,1H3,(H2,22,24,25)/t;11-,28?/m.1/s1.
What are the key properties of 4-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-4-methylphenyl]sulfinylpiperazin-2-one;2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]benzenesulfinamide?
4-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-4-methylphenyl]sulfinylpiperazin-2-one;2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]benzenesulfinamide has a molecular weight of 815.91 g/mol, XLogP of 4.90, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-4-methylphenyl]sulfinylpiperazin-2-one;2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]benzenesulfinamide is sourced from PubChem (CID 144679248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).