(2R)-2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetic acid;(2S)-2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetic acid;2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetic acid;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(1-piperazin-1-ylpropyl)-2-pyridinyl]pyrimidin-2-amine;methyl (2R)-2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetate;methyl 2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetate

C169H196F12N48O10 — CID 160610961

IUPAC(2R)-2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetic acid;(2S)-2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetic acid;2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetic acid;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(1-piperazin-1-ylpropyl)-2-pyridinyl]pyrimidin-2-amine;methyl (2R)-2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetate;methyl 2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetate
SMILESCCC(c1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)nc1)N1CCNCC1.CCN1CCN(C(C(=O)O)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.CCN1CCN(C(C(=O)OC)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.CCN1CCN([C@@H](C(=O)O)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.CCN1CCN([C@@H](C(=O)OC)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.CCN1CCN([C@H](C(=O)O)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1
InChIInChI=1S/2C29H34F2N8O2.3C28H32F2N8O2.C27H32F2N8/c2*1-6-37-9-11-38(12-10-37)27(28(40)41-5)19-7-8-24(32-15-19)35-29-33-16-22(31)25(36-29)20-13-21(30)26-23(14-20)39(17(2)3)18(4)34-26;3*1-5-36-8-10-37(11-9-36)26(27(39)40)18-6-7-23(31-14-18)34-28-32-15-21(30)24(35-28)19-12-20(29)25-22(13-19)38(16(2)3)17(4)33-25;1-5-22(36-10-8-30-9-11-36)18-6-7-24(31-14-18)34-27-32-15-21(29)25(35-27)19-12-20(28)26-23(13-19)37(16(2)3)17(4)33-26/h2*7-8,13-17,27H,6,9-12H2,1-5H3,(H,32,33,35,36);3*6-7,12-16,26H,5,8-11H2,1-4H3,(H,39,40)(H,31,32,34,35);6-7,12-16,22,30H,5,8-11H2,1-4H3,(H,31,32,34,35)/t27-;;2*26-;;/m1.10../s1
InChIKeyRFMUPKSZNGBYFV-VVAIYHLRSA-N
MW3287.73 g/mol
LogP28.15
Rot. Bonds47

About (2R)-2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetic acid;(2S)-2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetic acid;2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetic acid;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(1-piperazin-1-ylpropyl)-2-pyridinyl]pyrimidin-2-amine;methyl (2R)-2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetate;methyl 2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetate

(2R)-2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetic acid;(2S)-2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetic acid;2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetic acid;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(1-piperazin-1-ylpropyl)-2-pyridinyl]pyrimidin-2-amine;methyl (2R)-2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetate;methyl 2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetate (PubChem CID 160610961) has the molecular formula C169H196F12N48O10 and a molecular weight of 3287.73 g/mol. Its IUPAC name is (2R)-2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetic acid;(2S)-2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetic acid;2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetic acid;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(1-piperazin-1-ylpropyl)-2-pyridinyl]pyrimidin-2-amine;methyl (2R)-2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetate;methyl 2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetate.

Molecular Properties

Compound Name(2R)-2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetic acid;(2S)-2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetic acid;2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetic acid;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(1-piperazin-1-ylpropyl)-2-pyridinyl]pyrimidin-2-amine;methyl (2R)-2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetate;methyl 2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetate
PubChem CID160610961
Molecular FormulaC169H196F12N48O10
Molecular Weight3287.73 g/mol
Exact Mass3285.61
IUPAC Name(2R)-2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetic acid;(2S)-2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetic acid;2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetic acid;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(1-piperazin-1-ylpropyl)-2-pyridinyl]pyrimidin-2-amine;methyl (2R)-2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetate;methyl 2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetate
SMILESCCC(c1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)nc1)N1CCNCC1.CCN1CCN(C(C(=O)O)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.CCN1CCN(C(C(=O)OC)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.CCN1CCN([C@@H](C(=O)O)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.CCN1CCN([C@@H](C(=O)OC)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.CCN1CCN([C@H](C(=O)O)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1
InChIInChI=1S/2C29H34F2N8O2.3C28H32F2N8O2.C27H32F2N8/c2*1-6-37-9-11-38(12-10-37)27(28(40)41-5)19-7-8-24(32-15-19)35-29-33-16-22(31)25(36-29)20-13-21(30)26-23(14-20)39(17(2)3)18(4)34-26;3*1-5-36-8-10-37(11-9-36)26(27(39)40)18-6-7-23(31-14-18)34-28-32-15-21(30)24(35-28)19-12-20(29)25-22(13-19)38(16(2)3)17(4)33-25;1-5-22(36-10-8-30-9-11-36)18-6-7-24(31-14-18)34-27-32-15-21(29)25(35-27)19-12-20(28)26-23(13-19)37(16(2)3)17(4)33-26/h2*7-8,13-17,27H,6,9-12H2,1-5H3,(H,32,33,35,36);3*6-7,12-16,26H,5,8-11H2,1-4H3,(H,39,40)(H,31,32,34,35);6-7,12-16,22,30H,5,8-11H2,1-4H3,(H,31,32,34,35)/t27-;;2*26-;;/m1.10../s1
InChIKeyRFMUPKSZNGBYFV-VVAIYHLRSA-N
XLogP28.15
TPSA623.29 Ų
H-Bond Donors10
H-Bond Acceptors55
Rotatable Bonds47
Heavy Atoms239
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003287.73
LogP ≤ 528.15
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1055

Analyze (2R)-2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetic acid;(2S)-2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetic acid;2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetic acid;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(1-piperazin-1-ylpropyl)-2-pyridinyl]pyrimidin-2-amine;methyl (2R)-2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetate;methyl 2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]propanoic acid
CID 58090996
1,3-Bis(4-ethylpiperazin-1-yl)-1,3-bis[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propan-2-one
CID 135314419
(2R)-2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetic acid
CID 146603968
2-(4-Ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetic acid
CID 146603974
methyl (2S)-2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetate
CID 146604404
(2S)-2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetic acid
CID 146604473
methyl (2R)-2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetate
CID 146604474
Methyl 2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetate
CID 146604482
(2S)-3-[4-[3-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxymethyl]-2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid;(2S)-3-[4-[3-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[5-[methyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxymethyl]-2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl]phenyl]-2-[[5-[methyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]propanoic acid
CID 157575443
1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-hydroxypropan-1-one;N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-amine;N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-amine;methyl 2-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-oxoacetate
CID 157589296
(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-phenylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3-(3,5-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(5-fluorobenzimidazol-1-yl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
CID 157646953
N-[(2S)-1-[8-(4,5-dimethylpyrimidin-2-yl)imidazo[1,2-a]pyridin-5-yl]-3-methoxybut-3-en-2-yl]-2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide;N-[(2S)-1-[8-(4,5-dimethylpyrimidin-2-yl)imidazo[1,2-a]pyridin-5-yl]-3-methoxybut-3-en-2-yl]-2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4,5-dimethylpyrimidin-2-yl)imidazo[1,2-a]pyridin-5-yl]propanoate
CID 157749342

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetic acid;(2S)-2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetic acid;2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetic acid;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(1-piperazin-1-ylpropyl)-2-pyridinyl]pyrimidin-2-amine;methyl (2R)-2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetate;methyl 2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetate?
The IUPAC name of (2R)-2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetic acid;(2S)-2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetic acid;2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetic acid;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(1-piperazin-1-ylpropyl)-2-pyridinyl]pyrimidin-2-amine;methyl (2R)-2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetate;methyl 2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetate (CID 160610961) is (2R)-2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetic acid;(2S)-2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetic acid;2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetic acid;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(1-piperazin-1-ylpropyl)-2-pyridinyl]pyrimidin-2-amine;methyl (2R)-2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetate;methyl 2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetate.
What is the SMILES notation for (2R)-2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetic acid;(2S)-2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetic acid;2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetic acid;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(1-piperazin-1-ylpropyl)-2-pyridinyl]pyrimidin-2-amine;methyl (2R)-2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetate;methyl 2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetate?
The canonical SMILES for (2R)-2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetic acid;(2S)-2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetic acid;2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetic acid;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(1-piperazin-1-ylpropyl)-2-pyridinyl]pyrimidin-2-amine;methyl (2R)-2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetate;methyl 2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetate is CCC(c1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)nc1)N1CCNCC1.CCN1CCN(C(C(=O)O)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.CCN1CCN(C(C(=O)OC)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.CCN1CCN([C@@H](C(=O)O)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.CCN1CCN([C@@H](C(=O)OC)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.CCN1CCN([C@H](C(=O)O)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.
What is the InChIKey of (2R)-2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetic acid;(2S)-2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetic acid;2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetic acid;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(1-piperazin-1-ylpropyl)-2-pyridinyl]pyrimidin-2-amine;methyl (2R)-2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetate;methyl 2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetate?
The InChIKey is RFMUPKSZNGBYFV-VVAIYHLRSA-N. The full InChI is InChI=1S/2C29H34F2N8O2.3C28H32F2N8O2.C27H32F2N8/c2*1-6-37-9-11-38(12-10-37)27(28(40)41-5)19-7-8-24(32-15-19)35-29-33-16-22(31)25(36-29)20-13-21(30)26-23(14-20)39(17(2)3)18(4)34-26;3*1-5-36-8-10-37(11-9-36)26(27(39)40)18-6-7-23(31-14-18)34-28-32-15-21(30)24(35-28)19-12-20(29)25-22(13-19)38(16(2)3)17(4)33-25;1-5-22(36-10-8-30-9-11-36)18-6-7-24(31-14-18)34-27-32-15-21(29)25(35-27)19-12-20(28)26-23(13-19)37(16(2)3)17(4)33-26/h2*7-8,13-17,27H,6,9-12H2,1-5H3,(H,32,33,35,36);3*6-7,12-16,26H,5,8-11H2,1-4H3,(H,39,40)(H,31,32,34,35);6-7,12-16,22,30H,5,8-11H2,1-4H3,(H,31,32,34,35)/t27-;;2*26-;;/m1.10../s1.
What are the key properties of (2R)-2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetic acid;(2S)-2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetic acid;2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetic acid;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(1-piperazin-1-ylpropyl)-2-pyridinyl]pyrimidin-2-amine;methyl (2R)-2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetate;methyl 2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetate?
(2R)-2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetic acid;(2S)-2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetic acid;2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetic acid;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(1-piperazin-1-ylpropyl)-2-pyridinyl]pyrimidin-2-amine;methyl (2R)-2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetate;methyl 2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetate has a molecular weight of 3287.73 g/mol, XLogP of 28.15, 47 rotatable bonds, 10 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetic acid;(2S)-2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetic acid;2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetic acid;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(1-piperazin-1-ylpropyl)-2-pyridinyl]pyrimidin-2-amine;methyl (2R)-2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetate;methyl 2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetate is sourced from PubChem (CID 160610961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).