(8S)-8-[(2R)-4,4-difluoro-2-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline;(8S)-8-[(2R,4R)-4-methoxy-2-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline;(8R)-8-[(2R,4R)-4-methoxy-2-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline;2-methyl-4-(4-methylpiperazin-1-yl)-6-[(1-pyridin-2-ylpiperidin-2-yl)methyl]pyrimidine;(3R,5S)-5-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]pyrrolidin-3-ol

C115H160F2N30O3 — CID 158060368

IUPAC(8S)-8-[(2R)-4,4-difluoro-2-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline;(8S)-8-[(2R,4R)-4-methoxy-2-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline;(8R)-8-[(2R,4R)-4-methoxy-2-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline;2-methyl-4-(4-methylpiperazin-1-yl)-6-[(1-pyridin-2-ylpiperidin-2-yl)methyl]pyrimidine;(3R,5S)-5-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]pyrrolidin-3-ol
SMILESCO[C@@H]1C[C@H](c2cc(N3CCN(C)CC3)nc(C)n2)N([C@@H]2CCCc3cccnc32)C1.CO[C@@H]1C[C@H](c2cc(N3CCN(C)CC3)nc(C)n2)N([C@H]2CCCc3cccnc32)C1.Cc1nc(CC2CCCCN2c2ccccn2)cc(N2CCN(C)CC2)n1.Cc1nc([C@@H]2C[C@@H](O)CN2[C@H]2CCCc3cccnc32)cc(N2CCN(C)CC2)n1.Cc1nc([C@H]2CC(F)(F)CN2[C@H]2CCCc3cccnc32)cc(N2CCN(C)CC2)n1
InChIInChI=1S/2C24H34N6O.C23H30F2N6.C23H32N6O.C21H30N6/c2*1-17-26-20(15-23(27-17)29-12-10-28(2)11-13-29)22-14-19(31-3)16-30(22)21-8-4-6-18-7-5-9-25-24(18)21;1-16-27-18(13-21(28-16)30-11-9-29(2)10-12-30)20-14-23(24,25)15-31(20)19-7-3-5-17-6-4-8-26-22(17)19;1-16-25-19(14-22(26-16)28-11-9-27(2)10-12-28)21-13-18(30)15-29(21)20-7-3-5-17-6-4-8-24-23(17)20;1-17-23-18(16-21(24-17)26-13-11-25(2)12-14-26)15-19-7-4-6-10-27(19)20-8-3-5-9-22-20/h2*5,7,9,15,19,21-22H,4,6,8,10-14,16H2,1-3H3;4,6,8,13,19-20H,3,5,7,9-12,14-15H2,1-2H3;4,6,8,14,18,20-21,30H,3,5,7,9-13,15H2,1-2H3;3,5,8-9,16,19H,4,6-7,10-15H2,1-2H3/t19-,21+,22-;19-,21-,22-;19-,20+;18-,20+,21+;/m1101./s1
InChIKeyFKOITORJEDDTLC-DRNDOBHHSA-N
MW2048.75 g/mol
LogP13.58
Rot. Bonds18

About (8S)-8-[(2R)-4,4-difluoro-2-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline;(8S)-8-[(2R,4R)-4-methoxy-2-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline;(8R)-8-[(2R,4R)-4-methoxy-2-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline;2-methyl-4-(4-methylpiperazin-1-yl)-6-[(1-pyridin-2-ylpiperidin-2-yl)methyl]pyrimidine;(3R,5S)-5-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]pyrrolidin-3-ol

(8S)-8-[(2R)-4,4-difluoro-2-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline;(8S)-8-[(2R,4R)-4-methoxy-2-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline;(8R)-8-[(2R,4R)-4-methoxy-2-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline;2-methyl-4-(4-methylpiperazin-1-yl)-6-[(1-pyridin-2-ylpiperidin-2-yl)methyl]pyrimidine;(3R,5S)-5-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]pyrrolidin-3-ol (PubChem CID 158060368) has the molecular formula C115H160F2N30O3 and a molecular weight of 2048.75 g/mol. Its IUPAC name is (8S)-8-[(2R)-4,4-difluoro-2-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline;(8S)-8-[(2R,4R)-4-methoxy-2-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline;(8R)-8-[(2R,4R)-4-methoxy-2-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline;2-methyl-4-(4-methylpiperazin-1-yl)-6-[(1-pyridin-2-ylpiperidin-2-yl)methyl]pyrimidine;(3R,5S)-5-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(8S)-8-[(2R)-4,4-difluoro-2-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline;(8S)-8-[(2R,4R)-4-methoxy-2-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline;(8R)-8-[(2R,4R)-4-methoxy-2-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline;2-methyl-4-(4-methylpiperazin-1-yl)-6-[(1-pyridin-2-ylpiperidin-2-yl)methyl]pyrimidine;(3R,5S)-5-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]pyrrolidin-3-ol
PubChem CID158060368
Molecular FormulaC115H160F2N30O3
Molecular Weight2048.75 g/mol
Exact Mass2047.33
IUPAC Name(8S)-8-[(2R)-4,4-difluoro-2-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline;(8S)-8-[(2R,4R)-4-methoxy-2-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline;(8R)-8-[(2R,4R)-4-methoxy-2-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline;2-methyl-4-(4-methylpiperazin-1-yl)-6-[(1-pyridin-2-ylpiperidin-2-yl)methyl]pyrimidine;(3R,5S)-5-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]pyrrolidin-3-ol
SMILESCO[C@@H]1C[C@H](c2cc(N3CCN(C)CC3)nc(C)n2)N([C@@H]2CCCc3cccnc32)C1.CO[C@@H]1C[C@H](c2cc(N3CCN(C)CC3)nc(C)n2)N([C@H]2CCCc3cccnc32)C1.Cc1nc(CC2CCCCN2c2ccccn2)cc(N2CCN(C)CC2)n1.Cc1nc([C@@H]2C[C@@H](O)CN2[C@H]2CCCc3cccnc32)cc(N2CCN(C)CC2)n1.Cc1nc([C@H]2CC(F)(F)CN2[C@H]2CCCc3cccnc32)cc(N2CCN(C)CC2)n1
InChIInChI=1S/2C24H34N6O.C23H30F2N6.C23H32N6O.C21H30N6/c2*1-17-26-20(15-23(27-17)29-12-10-28(2)11-13-29)22-14-19(31-3)16-30(22)21-8-4-6-18-7-5-9-25-24(18)21;1-16-27-18(13-21(28-16)30-11-9-29(2)10-12-30)20-14-23(24,25)15-31(20)19-7-3-5-17-6-4-8-26-22(17)19;1-16-25-19(14-22(26-16)28-11-9-27(2)10-12-28)21-13-18(30)15-29(21)20-7-3-5-17-6-4-8-24-23(17)20;1-17-23-18(16-21(24-17)26-13-11-25(2)12-14-26)15-19-7-4-6-10-27(19)20-8-3-5-9-22-20/h2*5,7,9,15,19,21-22H,4,6,8,10-14,16H2,1-3H3;4,6,8,13,19-20H,3,5,7,9-12,14-15H2,1-2H3;4,6,8,14,18,20-21,30H,3,5,7,9-13,15H2,1-2H3;3,5,8-9,16,19H,4,6-7,10-15H2,1-2H3/t19-,21+,22-;19-,21-,22-;19-,20+;18-,20+,21+;/m1101./s1
InChIKeyFKOITORJEDDTLC-DRNDOBHHSA-N
XLogP13.58
TPSA280.64 Ų
H-Bond Donors1
H-Bond Acceptors33
Rotatable Bonds18
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002048.75
LogP ≤ 513.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1033

Analyze (8S)-8-[(2R)-4,4-difluoro-2-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline;(8S)-8-[(2R,4R)-4-methoxy-2-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline;(8R)-8-[(2R,4R)-4-methoxy-2-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline;2-methyl-4-(4-methylpiperazin-1-yl)-6-[(1-pyridin-2-ylpiperidin-2-yl)methyl]pyrimidine;(3R,5S)-5-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]pyrrolidin-3-ol with MolForge

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Launch Full Analysis

Related Compounds

(8S)-8-[(2R)-4,4-difluoro-2-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline;(8R)-8-[(2R,4R)-4-methoxy-2-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline;2-methyl-4-(4-methylpiperazin-1-yl)-6-[(2-pyridin-2-ylpiperidin-1-yl)methyl]pyrimidine;(3R,5S)-5-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]pyrrolidin-3-ol
CID 157663594
N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-(4-methylpiperazin-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine;N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-(2-morpholin-4-ylethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-amine;6-[2-(dimethylamino)ethyl]-N-[5-fluoro-4-[7-fluoro-2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]pyrimidin-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine;6-[2-(dimethylamino)ethyl]-N-[5-fluoro-4-[7-fluoro-2-methyl-3-(1,1,1-trifluoropropan-2-yl)benzimidazol-5-yl]pyrimidin-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine
CID 160572581
N-[4-[3-(3,3-difluorocyclobutyl)-7-fluoro-2-methylbenzimidazol-5-yl]-5-fluoropyrimidin-2-yl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2-amine;3-[6-[2-[[6-[2-(dimethylamino)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-yl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-2-methylbenzimidazol-1-yl]cyclobutan-1-ol;6-[2-(dimethylamino)ethyl]-N-[5-fluoro-4-[7-fluoro-3-(3-fluorocyclobutyl)-2-methylbenzimidazol-5-yl]pyrimidin-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine;N-[5-fluoro-4-[7-fluoro-3-(3-fluorocyclobutyl)-2-methylbenzimidazol-5-yl]pyrimidin-2-yl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2-amine
CID 161838903
2-[[4-(2,5-Diazabicyclo[2.2.1]heptan-2-yl)-6-[[5-(difluoromethyl)-6-[4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperazin-2-yl]-2-pyridinyl]amino]-2-pyridinyl]amino]ethanol
CID 172296694
2-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]oxyethanol;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-[2-(dimethylamino)ethyl]-2-N-methyl-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-[2-(dimethylamino)ethyl]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N,2-N-dimethyl-6-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-methyl-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,4-diamine
CID 174108285
[5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazo[1,2-a]pyridin-3-yl]methanol
CID 69514228
1,2-bis[5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazo[1,2-a]pyridin-3-yl]ethane-1,2-diol
CID 69514232
[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazo[1,2-a]pyridin-3-yl]methanol
CID 69514283
1,2-bis[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazo[1,2-a]pyridin-3-yl]ethane-1,2-diol
CID 69514285
[5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazo[1,2-a]pyridin-3-yl]methanol
CID 69514397
1,2-bis[5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazo[1,2-a]pyridin-3-yl]ethane-1,2-diol
CID 69514400
[5-[methyl-(1-methylpyrrolidin-3-yl)amino]-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazo[1,2-a]pyridin-3-yl]methanol
CID 69514881

Frequently Asked Questions

What is the IUPAC name of (8S)-8-[(2R)-4,4-difluoro-2-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline;(8S)-8-[(2R,4R)-4-methoxy-2-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline;(8R)-8-[(2R,4R)-4-methoxy-2-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline;2-methyl-4-(4-methylpiperazin-1-yl)-6-[(1-pyridin-2-ylpiperidin-2-yl)methyl]pyrimidine;(3R,5S)-5-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]pyrrolidin-3-ol?
The IUPAC name of (8S)-8-[(2R)-4,4-difluoro-2-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline;(8S)-8-[(2R,4R)-4-methoxy-2-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline;(8R)-8-[(2R,4R)-4-methoxy-2-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline;2-methyl-4-(4-methylpiperazin-1-yl)-6-[(1-pyridin-2-ylpiperidin-2-yl)methyl]pyrimidine;(3R,5S)-5-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]pyrrolidin-3-ol (CID 158060368) is (8S)-8-[(2R)-4,4-difluoro-2-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline;(8S)-8-[(2R,4R)-4-methoxy-2-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline;(8R)-8-[(2R,4R)-4-methoxy-2-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline;2-methyl-4-(4-methylpiperazin-1-yl)-6-[(1-pyridin-2-ylpiperidin-2-yl)methyl]pyrimidine;(3R,5S)-5-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]pyrrolidin-3-ol.
What is the SMILES notation for (8S)-8-[(2R)-4,4-difluoro-2-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline;(8S)-8-[(2R,4R)-4-methoxy-2-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline;(8R)-8-[(2R,4R)-4-methoxy-2-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline;2-methyl-4-(4-methylpiperazin-1-yl)-6-[(1-pyridin-2-ylpiperidin-2-yl)methyl]pyrimidine;(3R,5S)-5-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]pyrrolidin-3-ol?
The canonical SMILES for (8S)-8-[(2R)-4,4-difluoro-2-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline;(8S)-8-[(2R,4R)-4-methoxy-2-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline;(8R)-8-[(2R,4R)-4-methoxy-2-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline;2-methyl-4-(4-methylpiperazin-1-yl)-6-[(1-pyridin-2-ylpiperidin-2-yl)methyl]pyrimidine;(3R,5S)-5-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]pyrrolidin-3-ol is CO[C@@H]1C[C@H](c2cc(N3CCN(C)CC3)nc(C)n2)N([C@@H]2CCCc3cccnc32)C1.CO[C@@H]1C[C@H](c2cc(N3CCN(C)CC3)nc(C)n2)N([C@H]2CCCc3cccnc32)C1.Cc1nc(CC2CCCCN2c2ccccn2)cc(N2CCN(C)CC2)n1.Cc1nc([C@@H]2C[C@@H](O)CN2[C@H]2CCCc3cccnc32)cc(N2CCN(C)CC2)n1.Cc1nc([C@H]2CC(F)(F)CN2[C@H]2CCCc3cccnc32)cc(N2CCN(C)CC2)n1.
What is the InChIKey of (8S)-8-[(2R)-4,4-difluoro-2-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline;(8S)-8-[(2R,4R)-4-methoxy-2-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline;(8R)-8-[(2R,4R)-4-methoxy-2-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline;2-methyl-4-(4-methylpiperazin-1-yl)-6-[(1-pyridin-2-ylpiperidin-2-yl)methyl]pyrimidine;(3R,5S)-5-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]pyrrolidin-3-ol?
The InChIKey is FKOITORJEDDTLC-DRNDOBHHSA-N. The full InChI is InChI=1S/2C24H34N6O.C23H30F2N6.C23H32N6O.C21H30N6/c2*1-17-26-20(15-23(27-17)29-12-10-28(2)11-13-29)22-14-19(31-3)16-30(22)21-8-4-6-18-7-5-9-25-24(18)21;1-16-27-18(13-21(28-16)30-11-9-29(2)10-12-30)20-14-23(24,25)15-31(20)19-7-3-5-17-6-4-8-26-22(17)19;1-16-25-19(14-22(26-16)28-11-9-27(2)10-12-28)21-13-18(30)15-29(21)20-7-3-5-17-6-4-8-24-23(17)20;1-17-23-18(16-21(24-17)26-13-11-25(2)12-14-26)15-19-7-4-6-10-27(19)20-8-3-5-9-22-20/h2*5,7,9,15,19,21-22H,4,6,8,10-14,16H2,1-3H3;4,6,8,13,19-20H,3,5,7,9-12,14-15H2,1-2H3;4,6,8,14,18,20-21,30H,3,5,7,9-13,15H2,1-2H3;3,5,8-9,16,19H,4,6-7,10-15H2,1-2H3/t19-,21+,22-;19-,21-,22-;19-,20+;18-,20+,21+;/m1101./s1.
What are the key properties of (8S)-8-[(2R)-4,4-difluoro-2-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline;(8S)-8-[(2R,4R)-4-methoxy-2-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline;(8R)-8-[(2R,4R)-4-methoxy-2-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline;2-methyl-4-(4-methylpiperazin-1-yl)-6-[(1-pyridin-2-ylpiperidin-2-yl)methyl]pyrimidine;(3R,5S)-5-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]pyrrolidin-3-ol?
(8S)-8-[(2R)-4,4-difluoro-2-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline;(8S)-8-[(2R,4R)-4-methoxy-2-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline;(8R)-8-[(2R,4R)-4-methoxy-2-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline;2-methyl-4-(4-methylpiperazin-1-yl)-6-[(1-pyridin-2-ylpiperidin-2-yl)methyl]pyrimidine;(3R,5S)-5-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]pyrrolidin-3-ol has a molecular weight of 2048.75 g/mol, XLogP of 13.58, 18 rotatable bonds, 1 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-[(2R)-4,4-difluoro-2-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline;(8S)-8-[(2R,4R)-4-methoxy-2-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline;(8R)-8-[(2R,4R)-4-methoxy-2-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline;2-methyl-4-(4-methylpiperazin-1-yl)-6-[(1-pyridin-2-ylpiperidin-2-yl)methyl]pyrimidine;(3R,5S)-5-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]pyrrolidin-3-ol is sourced from PubChem (CID 158060368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).