6-[(4-acetylcyclohexyl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;6-[[1-(2-amino-2-oxoethyl)azetidin-3-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[2-(dimethylamino)-2-oxoethyl]azetidin-3-yl]methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(2-ethylsulfonylethylamino)methyl]-2,3-dihydroimidazo[1,2-c]pyrimidine-7-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(4-methoxycyclohexyl)-methylamino]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[2-(methylamino)-2-oxoethyl]azetidin-3-yl]methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(1-methylpiperidin-4-yl)oxypyridazine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[4-(piperidine-1-carbonyl)cyclohexyl]methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-piperidin-4-yloxypyridazine-4-carboxamide

C222H300N48O28S — CID 161085866

IUPAC6-[(4-acetylcyclohexyl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;6-[[1-(2-amino-2-oxoethyl)azetidin-3-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[2-(dimethylamino)-2-oxoethyl]azetidin-3-yl]methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(2-ethylsulfonylethylamino)methyl]-2,3-dihydroimidazo[1,2-c]pyrimidine-7-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(4-methoxycyclohexyl)-methylamino]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[2-(methylamino)-2-oxoethyl]azetidin-3-yl]methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(1-methylpiperidin-4-yl)oxypyridazine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[4-(piperidine-1-carbonyl)cyclohexyl]methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-piperidin-4-yloxypyridazine-4-carboxamide
SMILESCC(=O)C1CCC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1.CCS(=O)(=O)CCNCC1CN2C=NC(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)=CC2=N1.CN(C)C(=O)CN1CC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)C1.CN1CCC(Oc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)cnn2)CC1.CNC(=O)CN1CC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)C1.COC1CCC(N(C)c2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1.NC(=O)CN1CC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)C1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(CC2CCC(C(=O)N3CCCCC3)CC2)ncn1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cnnc(OC2CCNCC2)c1
InChIInChI=1S/C30H41N5O3.C26H34N4O3.C25H34N6O3.C25H35N5O3.C24H34N6O4S.C24H32N6O3.C23H30N6O3.C23H31N5O3.C22H29N5O3/c36-27(20-34-15-12-23-6-2-3-7-25(23)19-34)18-31-29(37)28-17-26(32-21-33-28)16-22-8-10-24(11-9-22)30(38)35-13-4-1-5-14-35;1-18(31)20-8-6-19(7-9-20)12-23-13-25(29-17-28-23)26(33)27-14-24(32)16-30-11-10-21-4-2-3-5-22(21)15-30;1-29(2)24(33)16-31-12-18(13-31)9-21-10-23(28-17-27-21)25(34)26-11-22(32)15-30-8-7-19-5-3-4-6-20(19)14-30;1-29(20-7-9-22(33-2)10-8-20)24-13-23(27-17-28-24)25(32)26-14-21(31)16-30-12-11-18-5-3-4-6-19(18)15-30;1-2-35(33,34)10-8-25-12-20-15-30-17-27-22(11-23(30)28-20)24(32)26-13-21(31)16-29-9-7-18-5-3-4-6-19(18)14-29;1-25-23(32)15-30-11-17(12-30)8-20-9-22(28-16-27-20)24(33)26-10-21(31)14-29-7-6-18-4-2-3-5-19(18)13-29;24-22(31)14-29-10-16(11-29)7-19-8-21(27-15-26-19)23(32)25-9-20(30)13-28-6-5-17-3-1-2-4-18(17)12-28;1-27-9-7-21(8-10-27)31-22-12-19(13-25-26-22)23(30)24-14-20(29)16-28-11-6-17-4-2-3-5-18(17)15-28;28-19(15-27-10-7-16-3-1-2-4-17(16)14-27)13-24-22(29)18-11-21(26-25-12-18)30-20-5-8-23-9-6-20/h2-3,6-7,17,21-22,24,27,36H,1,4-5,8-16,18-20H2,(H,31,37);2-5,13,17,19-20,24,32H,6-12,14-16H2,1H3,(H,27,33);3-6,10,17-18,22,32H,7-9,11-16H2,1-2H3,(H,26,34);3-6,13,17,20-22,31H,7-12,14-16H2,1-2H3,(H,26,32);3-6,11,17,20-21,25,31H,2,7-10,12-16H2,1H3,(H,26,32);2-5,9,16-17,21,31H,6-8,10-15H2,1H3,(H,25,32)(H,26,33);1-4,8,15-16,20,30H,5-7,9-14H2,(H2,24,31)(H,25,32);2-5,12-13,20-21,29H,6-11,14-16H2,1H3,(H,24,30);1-4,11-12,19-20,23,28H,5-10,13-15H2,(H,24,29)/t22?,24?,27-;19?,20?,24-;22-;20?,21-,22?;20?,21-;21-;2*20-;19-/m000000000/s1
InChIKeyUGMPSOKULYOJJO-QHMJHWQWSA-N
MW4121.22 g/mol
LogP8.60
Rot. Bonds76

About 6-[(4-acetylcyclohexyl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;6-[[1-(2-amino-2-oxoethyl)azetidin-3-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[2-(dimethylamino)-2-oxoethyl]azetidin-3-yl]methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(2-ethylsulfonylethylamino)methyl]-2,3-dihydroimidazo[1,2-c]pyrimidine-7-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(4-methoxycyclohexyl)-methylamino]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[2-(methylamino)-2-oxoethyl]azetidin-3-yl]methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(1-methylpiperidin-4-yl)oxypyridazine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[4-(piperidine-1-carbonyl)cyclohexyl]methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-piperidin-4-yloxypyridazine-4-carboxamide

6-[(4-acetylcyclohexyl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;6-[[1-(2-amino-2-oxoethyl)azetidin-3-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[2-(dimethylamino)-2-oxoethyl]azetidin-3-yl]methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(2-ethylsulfonylethylamino)methyl]-2,3-dihydroimidazo[1,2-c]pyrimidine-7-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(4-methoxycyclohexyl)-methylamino]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[2-(methylamino)-2-oxoethyl]azetidin-3-yl]methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(1-methylpiperidin-4-yl)oxypyridazine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[4-(piperidine-1-carbonyl)cyclohexyl]methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-piperidin-4-yloxypyridazine-4-carboxamide (PubChem CID 161085866) has the molecular formula C222H300N48O28S and a molecular weight of 4121.22 g/mol. Its IUPAC name is 6-[(4-acetylcyclohexyl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;6-[[1-(2-amino-2-oxoethyl)azetidin-3-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[2-(dimethylamino)-2-oxoethyl]azetidin-3-yl]methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(2-ethylsulfonylethylamino)methyl]-2,3-dihydroimidazo[1,2-c]pyrimidine-7-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(4-methoxycyclohexyl)-methylamino]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[2-(methylamino)-2-oxoethyl]azetidin-3-yl]methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(1-methylpiperidin-4-yl)oxypyridazine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[4-(piperidine-1-carbonyl)cyclohexyl]methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-piperidin-4-yloxypyridazine-4-carboxamide.

Molecular Properties

Compound Name6-[(4-acetylcyclohexyl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;6-[[1-(2-amino-2-oxoethyl)azetidin-3-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[2-(dimethylamino)-2-oxoethyl]azetidin-3-yl]methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(2-ethylsulfonylethylamino)methyl]-2,3-dihydroimidazo[1,2-c]pyrimidine-7-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(4-methoxycyclohexyl)-methylamino]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[2-(methylamino)-2-oxoethyl]azetidin-3-yl]methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(1-methylpiperidin-4-yl)oxypyridazine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[4-(piperidine-1-carbonyl)cyclohexyl]methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-piperidin-4-yloxypyridazine-4-carboxamide
PubChem CID161085866
Molecular FormulaC222H300N48O28S
Molecular Weight4121.22 g/mol
Exact Mass4118.32
IUPAC Name6-[(4-acetylcyclohexyl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;6-[[1-(2-amino-2-oxoethyl)azetidin-3-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[2-(dimethylamino)-2-oxoethyl]azetidin-3-yl]methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(2-ethylsulfonylethylamino)methyl]-2,3-dihydroimidazo[1,2-c]pyrimidine-7-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(4-methoxycyclohexyl)-methylamino]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[2-(methylamino)-2-oxoethyl]azetidin-3-yl]methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(1-methylpiperidin-4-yl)oxypyridazine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[4-(piperidine-1-carbonyl)cyclohexyl]methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-piperidin-4-yloxypyridazine-4-carboxamide
SMILESCC(=O)C1CCC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1.CCS(=O)(=O)CCNCC1CN2C=NC(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)=CC2=N1.CN(C)C(=O)CN1CC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)C1.CN1CCC(Oc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)cnn2)CC1.CNC(=O)CN1CC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)C1.COC1CCC(N(C)c2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1.NC(=O)CN1CC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)C1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(CC2CCC(C(=O)N3CCCCC3)CC2)ncn1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cnnc(OC2CCNCC2)c1
InChIInChI=1S/C30H41N5O3.C26H34N4O3.C25H34N6O3.C25H35N5O3.C24H34N6O4S.C24H32N6O3.C23H30N6O3.C23H31N5O3.C22H29N5O3/c36-27(20-34-15-12-23-6-2-3-7-25(23)19-34)18-31-29(37)28-17-26(32-21-33-28)16-22-8-10-24(11-9-22)30(38)35-13-4-1-5-14-35;1-18(31)20-8-6-19(7-9-20)12-23-13-25(29-17-28-23)26(33)27-14-24(32)16-30-11-10-21-4-2-3-5-22(21)15-30;1-29(2)24(33)16-31-12-18(13-31)9-21-10-23(28-17-27-21)25(34)26-11-22(32)15-30-8-7-19-5-3-4-6-20(19)14-30;1-29(20-7-9-22(33-2)10-8-20)24-13-23(27-17-28-24)25(32)26-14-21(31)16-30-12-11-18-5-3-4-6-19(18)15-30;1-2-35(33,34)10-8-25-12-20-15-30-17-27-22(11-23(30)28-20)24(32)26-13-21(31)16-29-9-7-18-5-3-4-6-19(18)14-29;1-25-23(32)15-30-11-17(12-30)8-20-9-22(28-16-27-20)24(33)26-10-21(31)14-29-7-6-18-4-2-3-5-19(18)13-29;24-22(31)14-29-10-16(11-29)7-19-8-21(27-15-26-19)23(32)25-9-20(30)13-28-6-5-17-3-1-2-4-18(17)12-28;1-27-9-7-21(8-10-27)31-22-12-19(13-25-26-22)23(30)24-14-20(29)16-28-11-6-17-4-2-3-5-18(17)15-28;28-19(15-27-10-7-16-3-1-2-4-17(16)14-27)13-24-22(29)18-11-21(26-25-12-18)30-20-5-8-23-9-6-20/h2-3,6-7,17,21-22,24,27,36H,1,4-5,8-16,18-20H2,(H,31,37);2-5,13,17,19-20,24,32H,6-12,14-16H2,1H3,(H,27,33);3-6,10,17-18,22,32H,7-9,11-16H2,1-2H3,(H,26,34);3-6,13,17,20-22,31H,7-12,14-16H2,1-2H3,(H,26,32);3-6,11,17,20-21,25,31H,2,7-10,12-16H2,1H3,(H,26,32);2-5,9,16-17,21,31H,6-8,10-15H2,1H3,(H,25,32)(H,26,33);1-4,8,15-16,20,30H,5-7,9-14H2,(H2,24,31)(H,25,32);2-5,12-13,20-21,29H,6-11,14-16H2,1H3,(H,24,30);1-4,11-12,19-20,23,28H,5-10,13-15H2,(H,24,29)/t22?,24?,27-;19?,20?,24-;22-;20?,21-,22?;20?,21-;21-;2*20-;19-/m000000000/s1
InChIKeyUGMPSOKULYOJJO-QHMJHWQWSA-N
XLogP8.60
TPSA939.30 Ų
H-Bond Donors22
H-Bond Acceptors63
Rotatable Bonds76
Heavy Atoms299
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004121.22
LogP ≤ 58.60
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1063

Analyze 6-[(4-acetylcyclohexyl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;6-[[1-(2-amino-2-oxoethyl)azetidin-3-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[2-(dimethylamino)-2-oxoethyl]azetidin-3-yl]methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(2-ethylsulfonylethylamino)methyl]-2,3-dihydroimidazo[1,2-c]pyrimidine-7-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(4-methoxycyclohexyl)-methylamino]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[2-(methylamino)-2-oxoethyl]azetidin-3-yl]methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(1-methylpiperidin-4-yl)oxypyridazine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[4-(piperidine-1-carbonyl)cyclohexyl]methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-piperidin-4-yloxypyridazine-4-carboxamide with MolForge

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What is the IUPAC name of 6-[(4-acetylcyclohexyl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;6-[[1-(2-amino-2-oxoethyl)azetidin-3-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[2-(dimethylamino)-2-oxoethyl]azetidin-3-yl]methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(2-ethylsulfonylethylamino)methyl]-2,3-dihydroimidazo[1,2-c]pyrimidine-7-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(4-methoxycyclohexyl)-methylamino]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[2-(methylamino)-2-oxoethyl]azetidin-3-yl]methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(1-methylpiperidin-4-yl)oxypyridazine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[4-(piperidine-1-carbonyl)cyclohexyl]methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-piperidin-4-yloxypyridazine-4-carboxamide?
The IUPAC name of 6-[(4-acetylcyclohexyl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;6-[[1-(2-amino-2-oxoethyl)azetidin-3-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[2-(dimethylamino)-2-oxoethyl]azetidin-3-yl]methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(2-ethylsulfonylethylamino)methyl]-2,3-dihydroimidazo[1,2-c]pyrimidine-7-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(4-methoxycyclohexyl)-methylamino]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[2-(methylamino)-2-oxoethyl]azetidin-3-yl]methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(1-methylpiperidin-4-yl)oxypyridazine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[4-(piperidine-1-carbonyl)cyclohexyl]methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-piperidin-4-yloxypyridazine-4-carboxamide (CID 161085866) is 6-[(4-acetylcyclohexyl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;6-[[1-(2-amino-2-oxoethyl)azetidin-3-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[2-(dimethylamino)-2-oxoethyl]azetidin-3-yl]methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(2-ethylsulfonylethylamino)methyl]-2,3-dihydroimidazo[1,2-c]pyrimidine-7-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(4-methoxycyclohexyl)-methylamino]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[2-(methylamino)-2-oxoethyl]azetidin-3-yl]methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(1-methylpiperidin-4-yl)oxypyridazine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[4-(piperidine-1-carbonyl)cyclohexyl]methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-piperidin-4-yloxypyridazine-4-carboxamide.
What is the SMILES notation for 6-[(4-acetylcyclohexyl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;6-[[1-(2-amino-2-oxoethyl)azetidin-3-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[2-(dimethylamino)-2-oxoethyl]azetidin-3-yl]methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(2-ethylsulfonylethylamino)methyl]-2,3-dihydroimidazo[1,2-c]pyrimidine-7-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(4-methoxycyclohexyl)-methylamino]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[2-(methylamino)-2-oxoethyl]azetidin-3-yl]methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(1-methylpiperidin-4-yl)oxypyridazine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[4-(piperidine-1-carbonyl)cyclohexyl]methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-piperidin-4-yloxypyridazine-4-carboxamide?
The canonical SMILES for 6-[(4-acetylcyclohexyl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;6-[[1-(2-amino-2-oxoethyl)azetidin-3-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[2-(dimethylamino)-2-oxoethyl]azetidin-3-yl]methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(2-ethylsulfonylethylamino)methyl]-2,3-dihydroimidazo[1,2-c]pyrimidine-7-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(4-methoxycyclohexyl)-methylamino]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[2-(methylamino)-2-oxoethyl]azetidin-3-yl]methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(1-methylpiperidin-4-yl)oxypyridazine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[4-(piperidine-1-carbonyl)cyclohexyl]methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-piperidin-4-yloxypyridazine-4-carboxamide is CC(=O)C1CCC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1.CCS(=O)(=O)CCNCC1CN2C=NC(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)=CC2=N1.CN(C)C(=O)CN1CC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)C1.CN1CCC(Oc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)cnn2)CC1.CNC(=O)CN1CC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)C1.COC1CCC(N(C)c2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1.NC(=O)CN1CC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)C1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(CC2CCC(C(=O)N3CCCCC3)CC2)ncn1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cnnc(OC2CCNCC2)c1.
What is the InChIKey of 6-[(4-acetylcyclohexyl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;6-[[1-(2-amino-2-oxoethyl)azetidin-3-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[2-(dimethylamino)-2-oxoethyl]azetidin-3-yl]methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(2-ethylsulfonylethylamino)methyl]-2,3-dihydroimidazo[1,2-c]pyrimidine-7-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(4-methoxycyclohexyl)-methylamino]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[2-(methylamino)-2-oxoethyl]azetidin-3-yl]methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(1-methylpiperidin-4-yl)oxypyridazine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[4-(piperidine-1-carbonyl)cyclohexyl]methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-piperidin-4-yloxypyridazine-4-carboxamide?
The InChIKey is UGMPSOKULYOJJO-QHMJHWQWSA-N. The full InChI is InChI=1S/C30H41N5O3.C26H34N4O3.C25H34N6O3.C25H35N5O3.C24H34N6O4S.C24H32N6O3.C23H30N6O3.C23H31N5O3.C22H29N5O3/c36-27(20-34-15-12-23-6-2-3-7-25(23)19-34)18-31-29(37)28-17-26(32-21-33-28)16-22-8-10-24(11-9-22)30(38)35-13-4-1-5-14-35;1-18(31)20-8-6-19(7-9-20)12-23-13-25(29-17-28-23)26(33)27-14-24(32)16-30-11-10-21-4-2-3-5-22(21)15-30;1-29(2)24(33)16-31-12-18(13-31)9-21-10-23(28-17-27-21)25(34)26-11-22(32)15-30-8-7-19-5-3-4-6-20(19)14-30;1-29(20-7-9-22(33-2)10-8-20)24-13-23(27-17-28-24)25(32)26-14-21(31)16-30-12-11-18-5-3-4-6-19(18)15-30;1-2-35(33,34)10-8-25-12-20-15-30-17-27-22(11-23(30)28-20)24(32)26-13-21(31)16-29-9-7-18-5-3-4-6-19(18)14-29;1-25-23(32)15-30-11-17(12-30)8-20-9-22(28-16-27-20)24(33)26-10-21(31)14-29-7-6-18-4-2-3-5-19(18)13-29;24-22(31)14-29-10-16(11-29)7-19-8-21(27-15-26-19)23(32)25-9-20(30)13-28-6-5-17-3-1-2-4-18(17)12-28;1-27-9-7-21(8-10-27)31-22-12-19(13-25-26-22)23(30)24-14-20(29)16-28-11-6-17-4-2-3-5-18(17)15-28;28-19(15-27-10-7-16-3-1-2-4-17(16)14-27)13-24-22(29)18-11-21(26-25-12-18)30-20-5-8-23-9-6-20/h2-3,6-7,17,21-22,24,27,36H,1,4-5,8-16,18-20H2,(H,31,37);2-5,13,17,19-20,24,32H,6-12,14-16H2,1H3,(H,27,33);3-6,10,17-18,22,32H,7-9,11-16H2,1-2H3,(H,26,34);3-6,13,17,20-22,31H,7-12,14-16H2,1-2H3,(H,26,32);3-6,11,17,20-21,25,31H,2,7-10,12-16H2,1H3,(H,26,32);2-5,9,16-17,21,31H,6-8,10-15H2,1H3,(H,25,32)(H,26,33);1-4,8,15-16,20,30H,5-7,9-14H2,(H2,24,31)(H,25,32);2-5,12-13,20-21,29H,6-11,14-16H2,1H3,(H,24,30);1-4,11-12,19-20,23,28H,5-10,13-15H2,(H,24,29)/t22?,24?,27-;19?,20?,24-;22-;20?,21-,22?;20?,21-;21-;2*20-;19-/m000000000/s1.
What are the key properties of 6-[(4-acetylcyclohexyl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;6-[[1-(2-amino-2-oxoethyl)azetidin-3-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[2-(dimethylamino)-2-oxoethyl]azetidin-3-yl]methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(2-ethylsulfonylethylamino)methyl]-2,3-dihydroimidazo[1,2-c]pyrimidine-7-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(4-methoxycyclohexyl)-methylamino]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[2-(methylamino)-2-oxoethyl]azetidin-3-yl]methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(1-methylpiperidin-4-yl)oxypyridazine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[4-(piperidine-1-carbonyl)cyclohexyl]methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-piperidin-4-yloxypyridazine-4-carboxamide?
6-[(4-acetylcyclohexyl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;6-[[1-(2-amino-2-oxoethyl)azetidin-3-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[2-(dimethylamino)-2-oxoethyl]azetidin-3-yl]methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(2-ethylsulfonylethylamino)methyl]-2,3-dihydroimidazo[1,2-c]pyrimidine-7-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(4-methoxycyclohexyl)-methylamino]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[2-(methylamino)-2-oxoethyl]azetidin-3-yl]methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(1-methylpiperidin-4-yl)oxypyridazine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[4-(piperidine-1-carbonyl)cyclohexyl]methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-piperidin-4-yloxypyridazine-4-carboxamide has a molecular weight of 4121.22 g/mol, XLogP of 8.60, 76 rotatable bonds, 22 hydrogen bond donors, and 63 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-acetylcyclohexyl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;6-[[1-(2-amino-2-oxoethyl)azetidin-3-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[2-(dimethylamino)-2-oxoethyl]azetidin-3-yl]methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(2-ethylsulfonylethylamino)methyl]-2,3-dihydroimidazo[1,2-c]pyrimidine-7-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(4-methoxycyclohexyl)-methylamino]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[2-(methylamino)-2-oxoethyl]azetidin-3-yl]methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(1-methylpiperidin-4-yl)oxypyridazine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[4-(piperidine-1-carbonyl)cyclohexyl]methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-piperidin-4-yloxypyridazine-4-carboxamide is sourced from PubChem (CID 161085866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).