(3S)-3-aminocyclohexan-1-ol;(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-ol;(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methylcyclohexan-1-ol;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol;3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol

C80H96Cl5F5N20O8S — CID 158067725

IUPAC(3S)-3-aminocyclohexan-1-ol;(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-ol;(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methylcyclohexan-1-ol;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol;3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol
SMILESCC1(O)CCCC(Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.CC1(O)CCC[C@H](Nc2nc(Cl)ncc2F)C1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CCCC(C)(O)C4)n3)c3cc(Cl)cnc32)cc1.N[C@H]1CCCC(O)C1.O=C1CCC[C@H](Nc2nc(Cl)ncc2F)C1.OC1CCC[C@H](Nc2nc(Cl)ncc2F)C1
InChIInChI=1S/C25H25ClFN5O3S.C18H19ClFN5O.C11H15ClFN3O.C10H13ClFN3O.C10H11ClFN3O.C6H13NO/c1-15-5-7-18(8-6-15)36(34,35)32-14-20(19-10-16(26)12-29-24(19)32)22-28-13-21(27)23(31-22)30-17-4-3-9-25(2,33)11-17;1-18(26)4-2-3-11(6-18)24-17-14(20)9-23-16(25-17)13-8-22-15-12(13)5-10(19)7-21-15;1-11(17)4-2-3-7(5-11)15-9-8(13)6-14-10(12)16-9;2*11-10-13-5-8(12)9(15-10)14-6-2-1-3-7(16)4-6;7-5-2-1-3-6(8)4-5/h5-8,10,12-14,17,33H,3-4,9,11H2,1-2H3,(H,28,30,31);5,7-9,11,26H,2-4,6H2,1H3,(H,21,22)(H,23,24,25);6-7,17H,2-5H2,1H3,(H,14,15,16);5-7,16H,1-4H2,(H,13,14,15);5-6H,1-4H2,(H,13,14,15);5-6,8H,1-4,7H2/t;;7-,11?;6-,7?;6-;5-,6?/m..0000/s1
InChIKeyFLLCDILNTXGYGH-QAWOHAMXSA-N
MW1770.10 g/mol
LogP15.66
Rot. Bonds14

About (3S)-3-aminocyclohexan-1-ol;(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-ol;(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methylcyclohexan-1-ol;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol;3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol

(3S)-3-aminocyclohexan-1-ol;(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-ol;(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methylcyclohexan-1-ol;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol;3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol (PubChem CID 158067725) has the molecular formula C80H96Cl5F5N20O8S and a molecular weight of 1770.10 g/mol. Its IUPAC name is (3S)-3-aminocyclohexan-1-ol;(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-ol;(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methylcyclohexan-1-ol;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol;3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol.

Molecular Properties

Compound Name(3S)-3-aminocyclohexan-1-ol;(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-ol;(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methylcyclohexan-1-ol;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol;3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol
PubChem CID158067725
Molecular FormulaC80H96Cl5F5N20O8S
Molecular Weight1770.10 g/mol
Exact Mass1766.58
IUPAC Name(3S)-3-aminocyclohexan-1-ol;(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-ol;(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methylcyclohexan-1-ol;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol;3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol
SMILESCC1(O)CCCC(Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.CC1(O)CCC[C@H](Nc2nc(Cl)ncc2F)C1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CCCC(C)(O)C4)n3)c3cc(Cl)cnc32)cc1.N[C@H]1CCCC(O)C1.O=C1CCC[C@H](Nc2nc(Cl)ncc2F)C1.OC1CCC[C@H](Nc2nc(Cl)ncc2F)C1
InChIInChI=1S/C25H25ClFN5O3S.C18H19ClFN5O.C11H15ClFN3O.C10H13ClFN3O.C10H11ClFN3O.C6H13NO/c1-15-5-7-18(8-6-15)36(34,35)32-14-20(19-10-16(26)12-29-24(19)32)22-28-13-21(27)23(31-22)30-17-4-3-9-25(2,33)11-17;1-18(26)4-2-3-11(6-18)24-17-14(20)9-23-16(25-17)13-8-22-15-12(13)5-10(19)7-21-15;1-11(17)4-2-3-7(5-11)15-9-8(13)6-14-10(12)16-9;2*11-10-13-5-8(12)9(15-10)14-6-2-1-3-7(16)4-6;7-5-2-1-3-6(8)4-5/h5-8,10,12-14,17,33H,3-4,9,11H2,1-2H3,(H,28,30,31);5,7-9,11,26H,2-4,6H2,1H3,(H,21,22)(H,23,24,25);6-7,17H,2-5H2,1H3,(H,14,15,16);5-7,16H,1-4H2,(H,13,14,15);5-6H,1-4H2,(H,13,14,15);5-6,8H,1-4,7H2/t;;7-,11?;6-,7?;6-;5-,6?/m..0000/s1
InChIKeyFLLCDILNTXGYGH-QAWOHAMXSA-N
XLogP15.66
TPSA413.93 Ų
H-Bond Donors12
H-Bond Acceptors27
Rotatable Bonds14
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001770.10
LogP ≤ 515.66
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1027

Analyze (3S)-3-aminocyclohexan-1-ol;(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-ol;(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methylcyclohexan-1-ol;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol;3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol with MolForge

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Related Compounds

(3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanal;bis((4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1,1,1-trifluoro-5,5-dimethylhexan-2-ol);methane;(4R)-1,1,1-trifluoro-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-ol;(4R)-1,1,1-trifluoro-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-ol
CID 157092341
(3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanal;bis((4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1,1,1-trifluoro-5,5-dimethylhexan-2-ol);(4R)-1,1,1-trifluoro-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-ol;(4R)-1,1,1-trifluoro-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-ol
CID 161316367
benzyl 1-methyl-2-oxocyclohexane-1-carboxylate;benzyl 2-oxocyclohexane-1-carboxylate;carbanide;cis-(1S,2S)-2-amino-1-methylcyclohexane-1-carboxylic acid;cis-benzyl (1S,2S)-2-(benzylamino)-1-methylcyclohexane-1-carboxylate;ethyl 2-oxocyclohexane-1-carboxylate;methanol;palladium;trans-(1S,2R)-2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]-1-methylcyclohexane-1-carboxylic acid;trans-(1S,2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-1-methylcyclohexane-1-carboxylic acid
CID 157096793
3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-prop-2-enylcyclohexan-1-ol;(1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-prop-2-enylcyclohexan-1-ol;bis((1S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-prop-2-enylcyclohexan-1-ol);methane
CID 157149653
3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexan-1-one;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-trimethylsilyloxycyclohexane-1-carbonitrile;(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexane-1-carboxylic acid;1-[(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]butan-1-one
CID 157255893
3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexan-1-one;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-trimethylsilyloxycyclohexane-1-carbonitrile;(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexane-1-carboxylic acid;1-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]butan-1-one
CID 157255895
3-[(1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]propane-1,2-diol;(1S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-prop-2-enylcyclohexan-1-ol;3-[(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]propane-1,2-diol
CID 157271925
2-chloro-N-[(3R)-2,2-dimethylhex-5-en-3-yl]-5-fluoropyrimidin-4-amine;bis((4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhexane-1,2-diol);(3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanal;(4R)-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexane-1,2-diol
CID 157436667
1-[[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]amino]-3-methoxypropan-2-ol;cis-(1S,3R)-1-N-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine
CID 157510109
(1R,2S,3S)-3-aminocyclohexane-1,2-diol;(1R,2S,3R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexane-1,2-diol;5-chloro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;(1R,2S,3R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexane-1,2-diol;cis-(1R,2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1,2-diol
CID 157595472
5-chloro-3-(5-fluoro-4-methylsulfonylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;trans-(1S,2S)-2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid;trans-(1S,2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 157781422
(3S)-3-aminocyclohexan-1-ol;(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-ol;(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methylcyclohexan-1-ol;(3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol;(3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol
CID 158067723

Frequently Asked Questions

What is the IUPAC name of (3S)-3-aminocyclohexan-1-ol;(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-ol;(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methylcyclohexan-1-ol;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol;3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol?
The IUPAC name of (3S)-3-aminocyclohexan-1-ol;(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-ol;(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methylcyclohexan-1-ol;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol;3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol (CID 158067725) is (3S)-3-aminocyclohexan-1-ol;(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-ol;(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methylcyclohexan-1-ol;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol;3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol.
What is the SMILES notation for (3S)-3-aminocyclohexan-1-ol;(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-ol;(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methylcyclohexan-1-ol;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol;3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol?
The canonical SMILES for (3S)-3-aminocyclohexan-1-ol;(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-ol;(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methylcyclohexan-1-ol;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol;3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol is CC1(O)CCCC(Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.CC1(O)CCC[C@H](Nc2nc(Cl)ncc2F)C1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CCCC(C)(O)C4)n3)c3cc(Cl)cnc32)cc1.N[C@H]1CCCC(O)C1.O=C1CCC[C@H](Nc2nc(Cl)ncc2F)C1.OC1CCC[C@H](Nc2nc(Cl)ncc2F)C1.
What is the InChIKey of (3S)-3-aminocyclohexan-1-ol;(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-ol;(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methylcyclohexan-1-ol;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol;3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol?
The InChIKey is FLLCDILNTXGYGH-QAWOHAMXSA-N. The full InChI is InChI=1S/C25H25ClFN5O3S.C18H19ClFN5O.C11H15ClFN3O.C10H13ClFN3O.C10H11ClFN3O.C6H13NO/c1-15-5-7-18(8-6-15)36(34,35)32-14-20(19-10-16(26)12-29-24(19)32)22-28-13-21(27)23(31-22)30-17-4-3-9-25(2,33)11-17;1-18(26)4-2-3-11(6-18)24-17-14(20)9-23-16(25-17)13-8-22-15-12(13)5-10(19)7-21-15;1-11(17)4-2-3-7(5-11)15-9-8(13)6-14-10(12)16-9;2*11-10-13-5-8(12)9(15-10)14-6-2-1-3-7(16)4-6;7-5-2-1-3-6(8)4-5/h5-8,10,12-14,17,33H,3-4,9,11H2,1-2H3,(H,28,30,31);5,7-9,11,26H,2-4,6H2,1H3,(H,21,22)(H,23,24,25);6-7,17H,2-5H2,1H3,(H,14,15,16);5-7,16H,1-4H2,(H,13,14,15);5-6H,1-4H2,(H,13,14,15);5-6,8H,1-4,7H2/t;;7-,11?;6-,7?;6-;5-,6?/m..0000/s1.
What are the key properties of (3S)-3-aminocyclohexan-1-ol;(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-ol;(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methylcyclohexan-1-ol;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol;3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol?
(3S)-3-aminocyclohexan-1-ol;(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-ol;(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methylcyclohexan-1-ol;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol;3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol has a molecular weight of 1770.10 g/mol, XLogP of 15.66, 14 rotatable bonds, 12 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-aminocyclohexan-1-ol;(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-ol;(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methylcyclohexan-1-ol;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol;3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 158067725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).