(3S)-3-[[6-acetyl-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]pyrrolidin-2-one;2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[6-(4-fluorophenoxy)-3-pyridinyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-(4-fluorophenyl)piperazin-1-yl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;6-[[(2S)-3-oxobutan-2-yl]amino]-2-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]pyrimidine-4-carboxamide

C107H104ClF8N27O13 — CID 158762146

IUPAC(3S)-3-[[6-acetyl-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]pyrrolidin-2-one;2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[6-(4-fluorophenoxy)-3-pyridinyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-(4-fluorophenyl)piperazin-1-yl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;6-[[(2S)-3-oxobutan-2-yl]amino]-2-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]pyrimidine-4-carboxamide
SMILESCC(=O)[C@H](C)Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)nc2)n1.CC(=O)[C@H](C)Nc1cc(C(N)=O)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1.CC(=O)[C@H](C)Nc1cc(C(N)=O)nc(N2CCN(c3ccc(F)cc3)CC2)n1.CC(=O)[C@H](C)Nc1cc(C(N)=O)nc(Oc2ccc(C(F)(F)F)cc2-c2ccnnc2)n1.CC(=O)c1cc(N[C@H]2CCNC2=O)nc(-c2ccc(Oc3ccc(Cl)cc3F)cc2)n1
InChIInChI=1S/C26H28F2N6O2.C22H18ClFN4O3.C20H17F3N6O3.C20H18FN5O3.C19H23FN6O2/c1-16(17(2)35)30-23-15-22(25(29)36)31-26(32-23)34-13-11-33(12-14-34)24(18-3-7-20(27)8-4-18)19-5-9-21(28)10-6-19;1-12(29)18-11-20(26-17-8-9-25-22(17)30)28-21(27-18)13-2-5-15(6-3-13)31-19-7-4-14(23)10-16(19)24;1-10(11(2)30)27-17-8-15(18(24)31)28-19(29-17)32-16-4-3-13(20(21,22)23)7-14(16)12-5-6-25-26-9-12;1-11(12(2)27)24-17-9-16(19(22)28)25-20(26-17)13-3-8-18(23-10-13)29-15-6-4-14(21)5-7-15;1-12(13(2)27)22-17-11-16(18(21)28)23-19(24-17)26-9-7-25(8-10-26)15-5-3-14(20)4-6-15/h3-10,15-16,24H,11-14H2,1-2H3,(H2,29,36)(H,30,31,32);2-7,10-11,17H,8-9H2,1H3,(H,25,30)(H,26,27,28);3-10H,1-2H3,(H2,24,31)(H,27,28,29);3-11H,1-2H3,(H2,22,28)(H,24,25,26);3-6,11-12H,7-10H2,1-2H3,(H2,21,28)(H,22,23,24)/t16-;17-;10-;11-;12-/m00000/s1
InChIKeyIOURMZALMKYAMS-BODBYURTSA-N
MW2163.62 g/mol
LogP15.01
Rot. Bonds34

About (3S)-3-[[6-acetyl-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]pyrrolidin-2-one;2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[6-(4-fluorophenoxy)-3-pyridinyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-(4-fluorophenyl)piperazin-1-yl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;6-[[(2S)-3-oxobutan-2-yl]amino]-2-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]pyrimidine-4-carboxamide

(3S)-3-[[6-acetyl-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]pyrrolidin-2-one;2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[6-(4-fluorophenoxy)-3-pyridinyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-(4-fluorophenyl)piperazin-1-yl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;6-[[(2S)-3-oxobutan-2-yl]amino]-2-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]pyrimidine-4-carboxamide (PubChem CID 158762146) has the molecular formula C107H104ClF8N27O13 and a molecular weight of 2163.62 g/mol. Its IUPAC name is (3S)-3-[[6-acetyl-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]pyrrolidin-2-one;2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[6-(4-fluorophenoxy)-3-pyridinyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-(4-fluorophenyl)piperazin-1-yl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;6-[[(2S)-3-oxobutan-2-yl]amino]-2-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name(3S)-3-[[6-acetyl-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]pyrrolidin-2-one;2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[6-(4-fluorophenoxy)-3-pyridinyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-(4-fluorophenyl)piperazin-1-yl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;6-[[(2S)-3-oxobutan-2-yl]amino]-2-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]pyrimidine-4-carboxamide
PubChem CID158762146
Molecular FormulaC107H104ClF8N27O13
Molecular Weight2163.62 g/mol
Exact Mass2161.79
IUPAC Name(3S)-3-[[6-acetyl-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]pyrrolidin-2-one;2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[6-(4-fluorophenoxy)-3-pyridinyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-(4-fluorophenyl)piperazin-1-yl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;6-[[(2S)-3-oxobutan-2-yl]amino]-2-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]pyrimidine-4-carboxamide
SMILESCC(=O)[C@H](C)Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)nc2)n1.CC(=O)[C@H](C)Nc1cc(C(N)=O)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1.CC(=O)[C@H](C)Nc1cc(C(N)=O)nc(N2CCN(c3ccc(F)cc3)CC2)n1.CC(=O)[C@H](C)Nc1cc(C(N)=O)nc(Oc2ccc(C(F)(F)F)cc2-c2ccnnc2)n1.CC(=O)c1cc(N[C@H]2CCNC2=O)nc(-c2ccc(Oc3ccc(Cl)cc3F)cc2)n1
InChIInChI=1S/C26H28F2N6O2.C22H18ClFN4O3.C20H17F3N6O3.C20H18FN5O3.C19H23FN6O2/c1-16(17(2)35)30-23-15-22(25(29)36)31-26(32-23)34-13-11-33(12-14-34)24(18-3-7-20(27)8-4-18)19-5-9-21(28)10-6-19;1-12(29)18-11-20(26-17-8-9-25-22(17)30)28-21(27-18)13-2-5-15(6-3-13)31-19-7-4-14(23)10-16(19)24;1-10(11(2)30)27-17-8-15(18(24)31)28-19(29-17)32-16-4-3-13(20(21,22)23)7-14(16)12-5-6-25-26-9-12;1-11(12(2)27)24-17-9-16(19(22)28)25-20(26-17)13-3-8-18(23-10-13)29-15-6-4-14(21)5-7-15;1-12(13(2)27)22-17-11-16(18(21)28)23-19(24-17)26-9-7-25(8-10-26)15-5-3-14(20)4-6-15/h3-10,15-16,24H,11-14H2,1-2H3,(H2,29,36)(H,30,31,32);2-7,10-11,17H,8-9H2,1H3,(H,25,30)(H,26,27,28);3-10H,1-2H3,(H2,24,31)(H,27,28,29);3-11H,1-2H3,(H2,22,28)(H,24,25,26);3-6,11-12H,7-10H2,1-2H3,(H2,21,28)(H,22,23,24)/t16-;17-;10-;11-;12-/m00000/s1
InChIKeyIOURMZALMKYAMS-BODBYURTSA-N
XLogP15.01
TPSA555.18 Ų
H-Bond Donors10
H-Bond Acceptors35
Rotatable Bonds34
Heavy Atoms156
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002163.62
LogP ≤ 515.01
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1035

Analyze (3S)-3-[[6-acetyl-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]pyrrolidin-2-one;2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[6-(4-fluorophenoxy)-3-pyridinyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-(4-fluorophenyl)piperazin-1-yl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;6-[[(2S)-3-oxobutan-2-yl]amino]-2-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]pyrimidine-4-carboxamide with MolForge

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Related Compounds

(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[(2-chloro-4-pyridinyl)oxy]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4-(ethoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4-(methylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;7-[(4R)-5-(3,5-difluorophenyl)-4-[5-(4-methylphenyl)pyrimidin-4-yl]-2-oxopentyl]-1,5-dihydrocyclopenta[b]pyridin-2-one
CID 158027177
(2S)-2-[[6-acetyl-2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]propanamide;(3S)-3-[[6-acetyl-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]pyrrolidin-2-one;(2S)-2-[[6-acetyl-2-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]pyrimidin-4-yl]amino]propanamide;6-[(2S)-3-oxobutan-2-yl]oxy-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pyrimidine-4-carboxamide
CID 158656225
2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[6-(4-fluorophenoxy)-3-pyridinyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-(4-fluorophenyl)piperazin-1-yl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;6-[[(2S)-3-oxobutan-2-yl]amino]-2-[pyridazin-4-yl-[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4-carboxamide
CID 160471675
bis(6-chloro-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide);6-chloro-5-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-chloro-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-chloro-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;5-(5-fluoro-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;2-fluoro-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]benzamide;5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-2-carboxamide
CID 160605296
6-chloro-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide;6-chloro-5-(5-fluoro-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-chloro-5-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-chloro-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-chloro-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;5-(5-fluoro-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;2-fluoro-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]benzamide;5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-2-carboxamide
CID 161932764
N-[5-(2-chloro-5-fluorophenyl)-6-[(4-methoxyphenyl)methyl]-7-oxo-2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-5H-pyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166822165
6-[(1-amino-1-oxopropan-2-yl)amino]-2-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]pyrimidine-4-carboxamide;6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-cyanophenoxy)phenyl]pyrimidine-4-carboxamide;ethane
CID 144540859
(2S)-2-[[6-acetyl-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[(5-fluoro-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[(6-fluoro-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-(4-isocyanophenoxy)phenyl]pyrimidin-4-yl]amino]propanamide;2-[2-(4-fluorophenoxy)-4-pyridinyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide
CID 157200877
(2S)-2-[[6-acetyl-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[(5-fluoro-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-(4-isocyanophenoxy)phenyl]pyrimidin-4-yl]amino]propanamide;2-[2-(4-fluorophenoxy)-4-pyridinyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide
CID 159254070
N-[[4-(2-chlorophenoxy)-2-pyridinyl]methyl]-7-(oxan-4-ylamino)-1,6-naphthyridine-2-carboxamide;N-[(R)-(3-fluoro-4-methylphenyl)-(3-methylimidazol-4-yl)methyl]-7-(oxan-4-ylmethyl)-1,6-naphthyridine-2-carboxamide;(3S)-3-(3-fluoro-4-methylphenyl)-3-(3-methylimidazol-4-yl)-1-[7-[(2-methylpyrazol-3-yl)methyl]-1,6-naphthyridin-2-yl]propan-1-one;N-[[4-(2-methylphenoxy)-2-pyridinyl]methyl]-7-(oxan-4-ylamino)-1,6-naphthyridine-2-carboxamide;N-[(3-methylphenyl)methyl]-7-(oxan-4-ylamino)-1,6-naphthyridine-2-carboxamide;N-[(2-methyl-3-pyridinyl)methyl]-7-(oxan-4-ylamino)-1,6-naphthyridine-2-carboxamide
CID 159414997
(2S)-2-[[6-acetyl-2-[2-(4-fluorophenoxy)-4-pyridinyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[6-(4-fluorophenoxy)-3-pyridinyl]pyrimidin-4-yl]amino]propanamide;2-[4-(4-chloro-2-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-(4-isocyanophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide
CID 159525136
6-amino-N-(4-methylidene-2-oxocyclohexyl)pyridine-2-carboxamide;2-(benzylamino)-N-(4-methylidene-2-oxocyclohexyl)pyrimidine-4-carboxamide;4-chloro-N-(4-methylidene-2-oxocyclohexyl)pyridine-2-carboxamide;6-methoxy-N-(4-methylidene-2-oxocyclohexyl)pyridine-2-carboxamide;N-(4-methylidene-2-oxocyclohexyl)-6-phenylmethoxypyridine-2-carboxamide;N-(4-methylidene-2-oxocyclohexyl)pyridine-2-carboxamide
CID 161757420

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[6-acetyl-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]pyrrolidin-2-one;2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[6-(4-fluorophenoxy)-3-pyridinyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-(4-fluorophenyl)piperazin-1-yl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;6-[[(2S)-3-oxobutan-2-yl]amino]-2-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]pyrimidine-4-carboxamide?
The IUPAC name of (3S)-3-[[6-acetyl-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]pyrrolidin-2-one;2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[6-(4-fluorophenoxy)-3-pyridinyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-(4-fluorophenyl)piperazin-1-yl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;6-[[(2S)-3-oxobutan-2-yl]amino]-2-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]pyrimidine-4-carboxamide (CID 158762146) is (3S)-3-[[6-acetyl-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]pyrrolidin-2-one;2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[6-(4-fluorophenoxy)-3-pyridinyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-(4-fluorophenyl)piperazin-1-yl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;6-[[(2S)-3-oxobutan-2-yl]amino]-2-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]pyrimidine-4-carboxamide.
What is the SMILES notation for (3S)-3-[[6-acetyl-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]pyrrolidin-2-one;2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[6-(4-fluorophenoxy)-3-pyridinyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-(4-fluorophenyl)piperazin-1-yl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;6-[[(2S)-3-oxobutan-2-yl]amino]-2-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]pyrimidine-4-carboxamide?
The canonical SMILES for (3S)-3-[[6-acetyl-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]pyrrolidin-2-one;2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[6-(4-fluorophenoxy)-3-pyridinyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-(4-fluorophenyl)piperazin-1-yl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;6-[[(2S)-3-oxobutan-2-yl]amino]-2-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]pyrimidine-4-carboxamide is CC(=O)[C@H](C)Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)nc2)n1.CC(=O)[C@H](C)Nc1cc(C(N)=O)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1.CC(=O)[C@H](C)Nc1cc(C(N)=O)nc(N2CCN(c3ccc(F)cc3)CC2)n1.CC(=O)[C@H](C)Nc1cc(C(N)=O)nc(Oc2ccc(C(F)(F)F)cc2-c2ccnnc2)n1.CC(=O)c1cc(N[C@H]2CCNC2=O)nc(-c2ccc(Oc3ccc(Cl)cc3F)cc2)n1.
What is the InChIKey of (3S)-3-[[6-acetyl-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]pyrrolidin-2-one;2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[6-(4-fluorophenoxy)-3-pyridinyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-(4-fluorophenyl)piperazin-1-yl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;6-[[(2S)-3-oxobutan-2-yl]amino]-2-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]pyrimidine-4-carboxamide?
The InChIKey is IOURMZALMKYAMS-BODBYURTSA-N. The full InChI is InChI=1S/C26H28F2N6O2.C22H18ClFN4O3.C20H17F3N6O3.C20H18FN5O3.C19H23FN6O2/c1-16(17(2)35)30-23-15-22(25(29)36)31-26(32-23)34-13-11-33(12-14-34)24(18-3-7-20(27)8-4-18)19-5-9-21(28)10-6-19;1-12(29)18-11-20(26-17-8-9-25-22(17)30)28-21(27-18)13-2-5-15(6-3-13)31-19-7-4-14(23)10-16(19)24;1-10(11(2)30)27-17-8-15(18(24)31)28-19(29-17)32-16-4-3-13(20(21,22)23)7-14(16)12-5-6-25-26-9-12;1-11(12(2)27)24-17-9-16(19(22)28)25-20(26-17)13-3-8-18(23-10-13)29-15-6-4-14(21)5-7-15;1-12(13(2)27)22-17-11-16(18(21)28)23-19(24-17)26-9-7-25(8-10-26)15-5-3-14(20)4-6-15/h3-10,15-16,24H,11-14H2,1-2H3,(H2,29,36)(H,30,31,32);2-7,10-11,17H,8-9H2,1H3,(H,25,30)(H,26,27,28);3-10H,1-2H3,(H2,24,31)(H,27,28,29);3-11H,1-2H3,(H2,22,28)(H,24,25,26);3-6,11-12H,7-10H2,1-2H3,(H2,21,28)(H,22,23,24)/t16-;17-;10-;11-;12-/m00000/s1.
What are the key properties of (3S)-3-[[6-acetyl-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]pyrrolidin-2-one;2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[6-(4-fluorophenoxy)-3-pyridinyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-(4-fluorophenyl)piperazin-1-yl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;6-[[(2S)-3-oxobutan-2-yl]amino]-2-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]pyrimidine-4-carboxamide?
(3S)-3-[[6-acetyl-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]pyrrolidin-2-one;2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[6-(4-fluorophenoxy)-3-pyridinyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-(4-fluorophenyl)piperazin-1-yl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;6-[[(2S)-3-oxobutan-2-yl]amino]-2-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]pyrimidine-4-carboxamide has a molecular weight of 2163.62 g/mol, XLogP of 15.01, 34 rotatable bonds, 10 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[6-acetyl-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]pyrrolidin-2-one;2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[6-(4-fluorophenoxy)-3-pyridinyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-(4-fluorophenyl)piperazin-1-yl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;6-[[(2S)-3-oxobutan-2-yl]amino]-2-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]pyrimidine-4-carboxamide is sourced from PubChem (CID 158762146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).