N-[2-acetamido-3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-[(1-acetylpiperidin-4-yl)amino]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)propyl]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(methanesulfonamido)propyl]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,3,3-trifluoropropyl]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-piperidin-1-ylpropyl]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(propan-2-ylamino)propyl]pyrimidine-4-carboxamide

C158H218F3N41O15S — CID 158853789

IUPACN-[2-acetamido-3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-[(1-acetylpiperidin-4-yl)amino]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)propyl]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(methanesulfonamido)propyl]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,3,3-trifluoropropyl]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-piperidin-1-ylpropyl]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(propan-2-ylamino)propyl]pyrimidine-4-carboxamide
SMILESCC(=O)N1CCC(Nc2cc(C(=O)NCC(CN3CCc4ccccc4C3)C(F)(F)F)ncn2)CC1.CC(=O)N1CCC(Nc2cc(C(=O)NCC(CN3CCc4ccccc4C3)N(C)C)ncn2)CC1.CC(=O)N1CCC(Nc2cc(C(=O)NCC(CN3CCc4ccccc4C3)N3CCCCC3)ncn2)CC1.CC(=O)N1CCC(Nc2cc(C(=O)NCC(CN3CCc4ccccc4C3)NC(C)C)ncn2)CC1.CC(=O)N1CCC(Nc2cc(C(=O)NCC(CN3CCc4ccccc4C3)NS(C)(=O)=O)ncn2)CC1.CC(=O)NC(CNC(=O)c1cc(NC2CCN(C(C)=O)CC2)ncn1)CN1CCc2ccccc2C1
InChIInChI=1S/C29H41N7O2.C27H39N7O2.C26H35N7O3.C26H37N7O2.C25H31F3N6O2.C25H35N7O4S/c1-22(37)35-15-10-25(11-16-35)33-28-17-27(31-21-32-28)29(38)30-18-26(36-12-5-2-6-13-36)20-34-14-9-23-7-3-4-8-24(23)19-34;1-19(2)31-24(17-33-11-8-21-6-4-5-7-22(21)16-33)15-28-27(36)25-14-26(30-18-29-25)32-23-9-12-34(13-10-23)20(3)35;1-18(34)30-23(16-32-10-7-20-5-3-4-6-21(20)15-32)14-27-26(36)24-13-25(29-17-28-24)31-22-8-11-33(12-9-22)19(2)35;1-19(34)33-12-9-22(10-13-33)30-25-14-24(28-18-29-25)26(35)27-15-23(31(2)3)17-32-11-8-20-6-4-5-7-21(20)16-32;1-17(35)34-10-7-21(8-11-34)32-23-12-22(30-16-31-23)24(36)29-13-20(25(26,27)28)15-33-9-6-18-4-2-3-5-19(18)14-33;1-18(33)32-11-8-21(9-12-32)29-24-13-23(27-17-28-24)25(34)26-14-22(30-37(2,35)36)16-31-10-7-19-5-3-4-6-20(19)15-31/h3-4,7-8,17,21,25-26H,2,5-6,9-16,18-20H2,1H3,(H,30,38)(H,31,32,33);4-7,14,18-19,23-24,31H,8-13,15-17H2,1-3H3,(H,28,36)(H,29,30,32);3-6,13,17,22-23H,7-12,14-16H2,1-2H3,(H,27,36)(H,30,34)(H,28,29,31);4-7,14,18,22-23H,8-13,15-17H2,1-3H3,(H,27,35)(H,28,29,30);2-5,12,16,20-21H,6-11,13-15H2,1H3,(H,29,36)(H,30,31,32);3-6,13,17,21-22,30H,7-12,14-16H2,1-2H3,(H,26,34)(H,27,28,29)
InChIKeyIZUAJQAGZWODOV-UHFFFAOYSA-N
MW3020.81 g/mol
LogP10.88
Rot. Bonds49

About N-[2-acetamido-3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-[(1-acetylpiperidin-4-yl)amino]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)propyl]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(methanesulfonamido)propyl]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,3,3-trifluoropropyl]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-piperidin-1-ylpropyl]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(propan-2-ylamino)propyl]pyrimidine-4-carboxamide

N-[2-acetamido-3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-[(1-acetylpiperidin-4-yl)amino]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)propyl]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(methanesulfonamido)propyl]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,3,3-trifluoropropyl]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-piperidin-1-ylpropyl]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(propan-2-ylamino)propyl]pyrimidine-4-carboxamide (PubChem CID 158853789) has the molecular formula C158H218F3N41O15S and a molecular weight of 3020.81 g/mol. Its IUPAC name is N-[2-acetamido-3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-[(1-acetylpiperidin-4-yl)amino]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)propyl]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(methanesulfonamido)propyl]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,3,3-trifluoropropyl]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-piperidin-1-ylpropyl]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(propan-2-ylamino)propyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-acetamido-3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-[(1-acetylpiperidin-4-yl)amino]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)propyl]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(methanesulfonamido)propyl]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,3,3-trifluoropropyl]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-piperidin-1-ylpropyl]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(propan-2-ylamino)propyl]pyrimidine-4-carboxamide
PubChem CID158853789
Molecular FormulaC158H218F3N41O15S
Molecular Weight3020.81 g/mol
Exact Mass3018.72
IUPAC NameN-[2-acetamido-3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-[(1-acetylpiperidin-4-yl)amino]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)propyl]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(methanesulfonamido)propyl]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,3,3-trifluoropropyl]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-piperidin-1-ylpropyl]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(propan-2-ylamino)propyl]pyrimidine-4-carboxamide
SMILESCC(=O)N1CCC(Nc2cc(C(=O)NCC(CN3CCc4ccccc4C3)C(F)(F)F)ncn2)CC1.CC(=O)N1CCC(Nc2cc(C(=O)NCC(CN3CCc4ccccc4C3)N(C)C)ncn2)CC1.CC(=O)N1CCC(Nc2cc(C(=O)NCC(CN3CCc4ccccc4C3)N3CCCCC3)ncn2)CC1.CC(=O)N1CCC(Nc2cc(C(=O)NCC(CN3CCc4ccccc4C3)NC(C)C)ncn2)CC1.CC(=O)N1CCC(Nc2cc(C(=O)NCC(CN3CCc4ccccc4C3)NS(C)(=O)=O)ncn2)CC1.CC(=O)NC(CNC(=O)c1cc(NC2CCN(C(C)=O)CC2)ncn1)CN1CCc2ccccc2C1
InChIInChI=1S/C29H41N7O2.C27H39N7O2.C26H35N7O3.C26H37N7O2.C25H31F3N6O2.C25H35N7O4S/c1-22(37)35-15-10-25(11-16-35)33-28-17-27(31-21-32-28)29(38)30-18-26(36-12-5-2-6-13-36)20-34-14-9-23-7-3-4-8-24(23)19-34;1-19(2)31-24(17-33-11-8-21-6-4-5-7-22(21)16-33)15-28-27(36)25-14-26(30-18-29-25)32-23-9-12-34(13-10-23)20(3)35;1-18(34)30-23(16-32-10-7-20-5-3-4-6-21(20)15-32)14-27-26(36)24-13-25(29-17-28-24)31-22-8-11-33(12-9-22)19(2)35;1-19(34)33-12-9-22(10-13-33)30-25-14-24(28-18-29-25)26(35)27-15-23(31(2)3)17-32-11-8-20-6-4-5-7-21(20)16-32;1-17(35)34-10-7-21(8-11-34)32-23-12-22(30-16-31-23)24(36)29-13-20(25(26,27)28)15-33-9-6-18-4-2-3-5-19(18)14-33;1-18(33)32-11-8-21(9-12-32)29-24-13-23(27-17-28-24)25(34)26-14-22(30-37(2,35)36)16-31-10-7-19-5-3-4-6-20(19)15-31/h3-4,7-8,17,21,25-26H,2,5-6,9-16,18-20H2,1H3,(H,30,38)(H,31,32,33);4-7,14,18-19,23-24,31H,8-13,15-17H2,1-3H3,(H,28,36)(H,29,30,32);3-6,13,17,22-23H,7-12,14-16H2,1-2H3,(H,27,36)(H,30,34)(H,28,29,31);4-7,14,18,22-23H,8-13,15-17H2,1-3H3,(H,27,35)(H,28,29,30);2-5,12,16,20-21H,6-11,13-15H2,1H3,(H,29,36)(H,30,31,32);3-6,13,17,21-22,30H,7-12,14-16H2,1-2H3,(H,26,34)(H,27,28,29)
InChIKeyIZUAJQAGZWODOV-UHFFFAOYSA-N
XLogP10.88
TPSA636.54 Ų
H-Bond Donors15
H-Bond Acceptors42
Rotatable Bonds49
Heavy Atoms218
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003020.81
LogP ≤ 510.88
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1042

Analyze N-[2-acetamido-3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-[(1-acetylpiperidin-4-yl)amino]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)propyl]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(methanesulfonamido)propyl]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,3,3-trifluoropropyl]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-piperidin-1-ylpropyl]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(propan-2-ylamino)propyl]pyrimidine-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-methyl-N-[1-[1-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide
CID 54597147
6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-fluoropropyl]pyrimidine-4-carboxamide
CID 118553919
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidine-4-carboxamide
CID 117685719
6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]pyrimidine-4-carboxamide
CID 118553920
N-[1-[1-[6-[[3-(4-fluorophenyl)cyclohexyl]methylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide
CID 68054681
N-methyl-N-[1-[1-[5-methyl-6-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide
CID 68054748
N-[1-[1-[6-[[3-(4-fluorophenyl)cyclohexyl]methylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide
CID 68054951
N-[1-[1-[6-[[3-(3-fluorophenyl)cyclohexyl]methylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide
CID 68071113
N-methyl-N-[1-[1-[5-methyl-6-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide
CID 68211569
N-[1-[1-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide
CID 68211630
6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,1,1-trifluoropropan-2-ylamino)propyl]pyrimidine-4-carboxamide
CID 90245838
6-[(1-acetylpiperidin-4-yl)amino]-N-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,3,3-trifluoropropyl]pyrimidine-4-carboxamide
CID 90245852

Frequently Asked Questions

What is the IUPAC name of N-[2-acetamido-3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-[(1-acetylpiperidin-4-yl)amino]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)propyl]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(methanesulfonamido)propyl]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,3,3-trifluoropropyl]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-piperidin-1-ylpropyl]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(propan-2-ylamino)propyl]pyrimidine-4-carboxamide?
The IUPAC name of N-[2-acetamido-3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-[(1-acetylpiperidin-4-yl)amino]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)propyl]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(methanesulfonamido)propyl]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,3,3-trifluoropropyl]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-piperidin-1-ylpropyl]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(propan-2-ylamino)propyl]pyrimidine-4-carboxamide (CID 158853789) is N-[2-acetamido-3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-[(1-acetylpiperidin-4-yl)amino]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)propyl]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(methanesulfonamido)propyl]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,3,3-trifluoropropyl]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-piperidin-1-ylpropyl]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(propan-2-ylamino)propyl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[2-acetamido-3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-[(1-acetylpiperidin-4-yl)amino]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)propyl]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(methanesulfonamido)propyl]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,3,3-trifluoropropyl]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-piperidin-1-ylpropyl]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(propan-2-ylamino)propyl]pyrimidine-4-carboxamide?
The canonical SMILES for N-[2-acetamido-3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-[(1-acetylpiperidin-4-yl)amino]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)propyl]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(methanesulfonamido)propyl]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,3,3-trifluoropropyl]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-piperidin-1-ylpropyl]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(propan-2-ylamino)propyl]pyrimidine-4-carboxamide is CC(=O)N1CCC(Nc2cc(C(=O)NCC(CN3CCc4ccccc4C3)C(F)(F)F)ncn2)CC1.CC(=O)N1CCC(Nc2cc(C(=O)NCC(CN3CCc4ccccc4C3)N(C)C)ncn2)CC1.CC(=O)N1CCC(Nc2cc(C(=O)NCC(CN3CCc4ccccc4C3)N3CCCCC3)ncn2)CC1.CC(=O)N1CCC(Nc2cc(C(=O)NCC(CN3CCc4ccccc4C3)NC(C)C)ncn2)CC1.CC(=O)N1CCC(Nc2cc(C(=O)NCC(CN3CCc4ccccc4C3)NS(C)(=O)=O)ncn2)CC1.CC(=O)NC(CNC(=O)c1cc(NC2CCN(C(C)=O)CC2)ncn1)CN1CCc2ccccc2C1.
What is the InChIKey of N-[2-acetamido-3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-[(1-acetylpiperidin-4-yl)amino]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)propyl]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(methanesulfonamido)propyl]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,3,3-trifluoropropyl]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-piperidin-1-ylpropyl]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(propan-2-ylamino)propyl]pyrimidine-4-carboxamide?
The InChIKey is IZUAJQAGZWODOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N7O2.C27H39N7O2.C26H35N7O3.C26H37N7O2.C25H31F3N6O2.C25H35N7O4S/c1-22(37)35-15-10-25(11-16-35)33-28-17-27(31-21-32-28)29(38)30-18-26(36-12-5-2-6-13-36)20-34-14-9-23-7-3-4-8-24(23)19-34;1-19(2)31-24(17-33-11-8-21-6-4-5-7-22(21)16-33)15-28-27(36)25-14-26(30-18-29-25)32-23-9-12-34(13-10-23)20(3)35;1-18(34)30-23(16-32-10-7-20-5-3-4-6-21(20)15-32)14-27-26(36)24-13-25(29-17-28-24)31-22-8-11-33(12-9-22)19(2)35;1-19(34)33-12-9-22(10-13-33)30-25-14-24(28-18-29-25)26(35)27-15-23(31(2)3)17-32-11-8-20-6-4-5-7-21(20)16-32;1-17(35)34-10-7-21(8-11-34)32-23-12-22(30-16-31-23)24(36)29-13-20(25(26,27)28)15-33-9-6-18-4-2-3-5-19(18)14-33;1-18(33)32-11-8-21(9-12-32)29-24-13-23(27-17-28-24)25(34)26-14-22(30-37(2,35)36)16-31-10-7-19-5-3-4-6-20(19)15-31/h3-4,7-8,17,21,25-26H,2,5-6,9-16,18-20H2,1H3,(H,30,38)(H,31,32,33);4-7,14,18-19,23-24,31H,8-13,15-17H2,1-3H3,(H,28,36)(H,29,30,32);3-6,13,17,22-23H,7-12,14-16H2,1-2H3,(H,27,36)(H,30,34)(H,28,29,31);4-7,14,18,22-23H,8-13,15-17H2,1-3H3,(H,27,35)(H,28,29,30);2-5,12,16,20-21H,6-11,13-15H2,1H3,(H,29,36)(H,30,31,32);3-6,13,17,21-22,30H,7-12,14-16H2,1-2H3,(H,26,34)(H,27,28,29).
What are the key properties of N-[2-acetamido-3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-[(1-acetylpiperidin-4-yl)amino]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)propyl]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(methanesulfonamido)propyl]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,3,3-trifluoropropyl]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-piperidin-1-ylpropyl]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(propan-2-ylamino)propyl]pyrimidine-4-carboxamide?
N-[2-acetamido-3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-[(1-acetylpiperidin-4-yl)amino]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)propyl]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(methanesulfonamido)propyl]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,3,3-trifluoropropyl]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-piperidin-1-ylpropyl]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(propan-2-ylamino)propyl]pyrimidine-4-carboxamide has a molecular weight of 3020.81 g/mol, XLogP of 10.88, 49 rotatable bonds, 15 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-acetamido-3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-[(1-acetylpiperidin-4-yl)amino]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)propyl]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(methanesulfonamido)propyl]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,3,3-trifluoropropyl]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-piperidin-1-ylpropyl]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(propan-2-ylamino)propyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 158853789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).