[6-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-5-methylpyrimidin-4-yl]-[4-[[(1S,2R)-2-methoxycyclohexyl]amino]piperidin-1-yl]methanone;bis([2-cyclopropyl-5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]methanone);[2-cyclopropyl-5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone;[2-methoxy-5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone

C142H178BrF14N25O12 — CID 158938108

IUPAC[6-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-5-methylpyrimidin-4-yl]-[4-[[(1S,2R)-2-methoxycyclohexyl]amino]piperidin-1-yl]methanone;bis([2-cyclopropyl-5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]methanone);[2-cyclopropyl-5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone;[2-methoxy-5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone
SMILESCO[C@@H]1CCCC[C@@H]1NC1CCN(C(=O)c2ncnc(N3CCc4ccc(Br)cc4C3)c2C)CC1.CO[C@@H]1COCC[C@@H]1NC1CCN(C(=O)c2nc(C3CC3)nc(N3CCc4ccc(C(F)(F)F)cc4C3)c2C)CC1.COc1nc(C(=O)N2CCC(NC3CCOCC3)CC2)c(C)c(N2CCc3ccc(C(F)(F)F)cc3C2)n1.Cc1c(C(=O)N2CCC(N[C@@H]3CCOC[C@@H]3F)CC2)nc(C2CC2)nc1N1CCc2ccc(C(F)(F)F)cc2C1.Cc1c(C(=O)N2CCC(N[C@@H]3CCOC[C@@H]3F)CC2)nc(C2CC2)nc1N1CCc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C30H38F3N5O3.2C29H35F4N5O2.C27H36BrN5O2.C27H34F3N5O3/c1-18-26(29(39)37-12-8-23(9-13-37)34-24-10-14-41-17-25(24)40-2)35-27(20-3-4-20)36-28(18)38-11-7-19-5-6-22(30(31,32)33)15-21(19)16-38;2*1-17-25(28(39)37-11-7-22(8-12-37)34-24-9-13-40-16-23(24)30)35-26(19-2-3-19)36-27(17)38-10-6-18-4-5-21(29(31,32)33)14-20(18)15-38;1-18-25(29-17-30-26(18)33-12-9-19-7-8-21(28)15-20(19)16-33)27(34)32-13-10-22(11-14-32)31-23-5-3-4-6-24(23)35-2;1-17-23(25(36)34-11-6-21(7-12-34)31-22-8-13-38-14-9-22)32-26(37-2)33-24(17)35-10-5-18-3-4-20(27(28,29)30)15-19(18)16-35/h5-6,15,20,23-25,34H,3-4,7-14,16-17H2,1-2H3;2*4-5,14,19,22-24,34H,2-3,6-13,15-16H2,1H3;7-8,15,17,22-24,31H,3-6,9-14,16H2,1-2H3;3-4,15,21-22,31H,5-14,16H2,1-2H3/t24-,25+;3*23-,24+;/m0000./s1
InChIKeyJJXDJVHALRRJRO-PXTRSKPZSA-N
MW2773.02 g/mol
LogP21.38
Rot. Bonds26

About [6-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-5-methylpyrimidin-4-yl]-[4-[[(1S,2R)-2-methoxycyclohexyl]amino]piperidin-1-yl]methanone;bis([2-cyclopropyl-5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]methanone);[2-cyclopropyl-5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone;[2-methoxy-5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone

[6-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-5-methylpyrimidin-4-yl]-[4-[[(1S,2R)-2-methoxycyclohexyl]amino]piperidin-1-yl]methanone;bis([2-cyclopropyl-5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]methanone);[2-cyclopropyl-5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone;[2-methoxy-5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone (PubChem CID 158938108) has the molecular formula C142H178BrF14N25O12 and a molecular weight of 2773.02 g/mol. Its IUPAC name is [6-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-5-methylpyrimidin-4-yl]-[4-[[(1S,2R)-2-methoxycyclohexyl]amino]piperidin-1-yl]methanone;bis([2-cyclopropyl-5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]methanone);[2-cyclopropyl-5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone;[2-methoxy-5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[6-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-5-methylpyrimidin-4-yl]-[4-[[(1S,2R)-2-methoxycyclohexyl]amino]piperidin-1-yl]methanone;bis([2-cyclopropyl-5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]methanone);[2-cyclopropyl-5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone;[2-methoxy-5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone
PubChem CID158938108
Molecular FormulaC142H178BrF14N25O12
Molecular Weight2773.02 g/mol
Exact Mass2770.30
IUPAC Name[6-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-5-methylpyrimidin-4-yl]-[4-[[(1S,2R)-2-methoxycyclohexyl]amino]piperidin-1-yl]methanone;bis([2-cyclopropyl-5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]methanone);[2-cyclopropyl-5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone;[2-methoxy-5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone
SMILESCO[C@@H]1CCCC[C@@H]1NC1CCN(C(=O)c2ncnc(N3CCc4ccc(Br)cc4C3)c2C)CC1.CO[C@@H]1COCC[C@@H]1NC1CCN(C(=O)c2nc(C3CC3)nc(N3CCc4ccc(C(F)(F)F)cc4C3)c2C)CC1.COc1nc(C(=O)N2CCC(NC3CCOCC3)CC2)c(C)c(N2CCc3ccc(C(F)(F)F)cc3C2)n1.Cc1c(C(=O)N2CCC(N[C@@H]3CCOC[C@@H]3F)CC2)nc(C2CC2)nc1N1CCc2ccc(C(F)(F)F)cc2C1.Cc1c(C(=O)N2CCC(N[C@@H]3CCOC[C@@H]3F)CC2)nc(C2CC2)nc1N1CCc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C30H38F3N5O3.2C29H35F4N5O2.C27H36BrN5O2.C27H34F3N5O3/c1-18-26(29(39)37-12-8-23(9-13-37)34-24-10-14-41-17-25(24)40-2)35-27(20-3-4-20)36-28(18)38-11-7-19-5-6-22(30(31,32)33)15-21(19)16-38;2*1-17-25(28(39)37-11-7-22(8-12-37)34-24-9-13-40-16-23(24)30)35-26(19-2-3-19)36-27(17)38-10-6-18-4-5-21(29(31,32)33)14-20(18)15-38;1-18-25(29-17-30-26(18)33-12-9-19-7-8-21(28)15-20(19)16-33)27(34)32-13-10-22(11-14-32)31-23-5-3-4-6-24(23)35-2;1-17-23(25(36)34-11-6-21(7-12-34)31-22-8-13-38-14-9-22)32-26(37-2)33-24(17)35-10-5-18-3-4-20(27(28,29)30)15-19(18)16-35/h5-6,15,20,23-25,34H,3-4,7-14,16-17H2,1-2H3;2*4-5,14,19,22-24,34H,2-3,6-13,15-16H2,1H3;7-8,15,17,22-24,31H,3-6,9-14,16H2,1-2H3;3-4,15,21-22,31H,5-14,16H2,1-2H3/t24-,25+;3*23-,24+;/m0000./s1
InChIKeyJJXDJVHALRRJRO-PXTRSKPZSA-N
XLogP21.38
TPSA371.41 Ų
H-Bond Donors5
H-Bond Acceptors32
Rotatable Bonds26
Heavy Atoms194
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002773.02
LogP ≤ 521.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1032

Analyze [6-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-5-methylpyrimidin-4-yl]-[4-[[(1S,2R)-2-methoxycyclohexyl]amino]piperidin-1-yl]methanone;bis([2-cyclopropyl-5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]methanone);[2-cyclopropyl-5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone;[2-methoxy-5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(cyclohexylamino)piperidin-1-yl]-[2-methoxy-5-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]methanone;1-[1-[2-cyclopropyl-5-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]ethenyl]-N-[(3S,4S)-3-methoxyoxan-4-yl]piperidin-4-amine;1-[1-[2-cyclopropyl-5-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]ethenyl]-N-[(3R,4R)-3-methoxyoxan-4-yl]piperidin-4-amine;[2-cyclopropyl-5-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-[4-[[(3S,4S)-3-fluorooxan-4-yl]methyl]piperidin-1-yl]methanone
CID 157406433
CID 157715947
CID 157715947
1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-2,5-dimethylpyrimidine-4-carbonyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide;(3R)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-2,5-dimethylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidine-3-carboxamide;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(4,4-difluorocyclohexyl)-methylamino]piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(2,6-dimethyloxan-4-yl)-methylamino]piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)-methylamino]piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[methyl(oxan-4-yl)amino]piperidin-1-yl]methanone
CID 157825681
[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methanone;[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]methanone;[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]methanone;[4-[(3-methoxyoxan-4-yl)methyl]piperidin-1-yl]-[5-methyl-6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pyrimidin-4-yl]methanone
CID 158946131
[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone
CID 162005890
[6-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone
CID 89565120
[6-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-5-methylpyrimidin-4-yl]-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone
CID 89565121
[6-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone
CID 123415475

Frequently Asked Questions

What is the IUPAC name of [6-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-5-methylpyrimidin-4-yl]-[4-[[(1S,2R)-2-methoxycyclohexyl]amino]piperidin-1-yl]methanone;bis([2-cyclopropyl-5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]methanone);[2-cyclopropyl-5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone;[2-methoxy-5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone?
The IUPAC name of [6-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-5-methylpyrimidin-4-yl]-[4-[[(1S,2R)-2-methoxycyclohexyl]amino]piperidin-1-yl]methanone;bis([2-cyclopropyl-5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]methanone);[2-cyclopropyl-5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone;[2-methoxy-5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone (CID 158938108) is [6-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-5-methylpyrimidin-4-yl]-[4-[[(1S,2R)-2-methoxycyclohexyl]amino]piperidin-1-yl]methanone;bis([2-cyclopropyl-5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]methanone);[2-cyclopropyl-5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone;[2-methoxy-5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone.
What is the SMILES notation for [6-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-5-methylpyrimidin-4-yl]-[4-[[(1S,2R)-2-methoxycyclohexyl]amino]piperidin-1-yl]methanone;bis([2-cyclopropyl-5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]methanone);[2-cyclopropyl-5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone;[2-methoxy-5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone?
The canonical SMILES for [6-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-5-methylpyrimidin-4-yl]-[4-[[(1S,2R)-2-methoxycyclohexyl]amino]piperidin-1-yl]methanone;bis([2-cyclopropyl-5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]methanone);[2-cyclopropyl-5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone;[2-methoxy-5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone is CO[C@@H]1CCCC[C@@H]1NC1CCN(C(=O)c2ncnc(N3CCc4ccc(Br)cc4C3)c2C)CC1.CO[C@@H]1COCC[C@@H]1NC1CCN(C(=O)c2nc(C3CC3)nc(N3CCc4ccc(C(F)(F)F)cc4C3)c2C)CC1.COc1nc(C(=O)N2CCC(NC3CCOCC3)CC2)c(C)c(N2CCc3ccc(C(F)(F)F)cc3C2)n1.Cc1c(C(=O)N2CCC(N[C@@H]3CCOC[C@@H]3F)CC2)nc(C2CC2)nc1N1CCc2ccc(C(F)(F)F)cc2C1.Cc1c(C(=O)N2CCC(N[C@@H]3CCOC[C@@H]3F)CC2)nc(C2CC2)nc1N1CCc2ccc(C(F)(F)F)cc2C1.
What is the InChIKey of [6-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-5-methylpyrimidin-4-yl]-[4-[[(1S,2R)-2-methoxycyclohexyl]amino]piperidin-1-yl]methanone;bis([2-cyclopropyl-5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]methanone);[2-cyclopropyl-5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone;[2-methoxy-5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone?
The InChIKey is JJXDJVHALRRJRO-PXTRSKPZSA-N. The full InChI is InChI=1S/C30H38F3N5O3.2C29H35F4N5O2.C27H36BrN5O2.C27H34F3N5O3/c1-18-26(29(39)37-12-8-23(9-13-37)34-24-10-14-41-17-25(24)40-2)35-27(20-3-4-20)36-28(18)38-11-7-19-5-6-22(30(31,32)33)15-21(19)16-38;2*1-17-25(28(39)37-11-7-22(8-12-37)34-24-9-13-40-16-23(24)30)35-26(19-2-3-19)36-27(17)38-10-6-18-4-5-21(29(31,32)33)14-20(18)15-38;1-18-25(29-17-30-26(18)33-12-9-19-7-8-21(28)15-20(19)16-33)27(34)32-13-10-22(11-14-32)31-23-5-3-4-6-24(23)35-2;1-17-23(25(36)34-11-6-21(7-12-34)31-22-8-13-38-14-9-22)32-26(37-2)33-24(17)35-10-5-18-3-4-20(27(28,29)30)15-19(18)16-35/h5-6,15,20,23-25,34H,3-4,7-14,16-17H2,1-2H3;2*4-5,14,19,22-24,34H,2-3,6-13,15-16H2,1H3;7-8,15,17,22-24,31H,3-6,9-14,16H2,1-2H3;3-4,15,21-22,31H,5-14,16H2,1-2H3/t24-,25+;3*23-,24+;/m0000./s1.
What are the key properties of [6-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-5-methylpyrimidin-4-yl]-[4-[[(1S,2R)-2-methoxycyclohexyl]amino]piperidin-1-yl]methanone;bis([2-cyclopropyl-5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]methanone);[2-cyclopropyl-5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone;[2-methoxy-5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone?
[6-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-5-methylpyrimidin-4-yl]-[4-[[(1S,2R)-2-methoxycyclohexyl]amino]piperidin-1-yl]methanone;bis([2-cyclopropyl-5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]methanone);[2-cyclopropyl-5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone;[2-methoxy-5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone has a molecular weight of 2773.02 g/mol, XLogP of 21.38, 26 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-5-methylpyrimidin-4-yl]-[4-[[(1S,2R)-2-methoxycyclohexyl]amino]piperidin-1-yl]methanone;bis([2-cyclopropyl-5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]methanone);[2-cyclopropyl-5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone;[2-methoxy-5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone is sourced from PubChem (CID 158938108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).