(4S)-1-[6-[(1-acetylpiperidin-4-yl)amino]pyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;bis((4S)-1-[2-(1-acetylpiperidin-4-yl)oxy-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one);N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylpiperidin-4-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylsulfonylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-4-carboxamide

C174H227F3N28O24S — CID 161327955

IUPAC(4S)-1-[6-[(1-acetylpiperidin-4-yl)amino]pyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;bis((4S)-1-[2-(1-acetylpiperidin-4-yl)oxy-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one);N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylpiperidin-4-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylsulfonylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-4-carboxamide
SMILESCC(=O)N1CCC(Nc2cc(C(=O)CC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1.CC(=O)N1CCC(Oc2cc(C(=O)CC[C@H](O)CN3CCc4ccccc4C3)ccn2)CC1.CC(=O)N1CCC(Oc2cc(C(=O)CC[C@H](O)CN3CCc4ccccc4C3)ccn2)CC1.CN1CCC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1.CN1CCC(Oc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ccn2)CC1.CS(=O)(=O)N1CCC(Oc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ccn2)CC1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(OC2CCN(CC(F)(F)F)CC2)c1
InChIInChI=1S/2C26H33N3O4.C25H31F3N4O3.C25H33N5O3.C24H33N5O2.C24H32N4O5S.C24H32N4O3/c2*1-19(30)29-14-10-24(11-15-29)33-26-16-21(8-12-27-26)25(32)7-6-23(31)18-28-13-9-20-4-2-3-5-22(20)17-28;26-25(27,28)17-31-11-7-22(8-12-31)35-23-13-19(5-9-29-23)24(34)30-14-21(33)16-32-10-6-18-3-1-2-4-20(18)15-32;1-18(31)30-12-9-21(10-13-30)28-25-14-23(26-17-27-25)24(33)7-6-22(32)16-29-11-8-19-4-2-3-5-20(19)15-29;1-28-9-6-18(7-10-28)12-21-13-23(27-17-26-21)24(31)25-14-22(30)16-29-11-8-19-4-2-3-5-20(19)15-29;1-34(31,32)28-12-8-22(9-13-28)33-23-14-19(6-10-25-23)24(30)26-15-21(29)17-27-11-7-18-4-2-3-5-20(18)16-27;1-27-11-8-22(9-12-27)31-23-14-19(6-10-25-23)24(30)26-15-21(29)17-28-13-7-18-4-2-3-5-20(18)16-28/h2*2-5,8,12,16,23-24,31H,6-7,9-11,13-15,17-18H2,1H3;1-5,9,13,21-22,33H,6-8,10-12,14-17H2,(H,30,34);2-5,14,17,21-22,32H,6-13,15-16H2,1H3,(H,26,27,28);2-5,13,17-18,22,30H,6-12,14-16H2,1H3,(H,25,31);2-6,10,14,21-22,29H,7-9,11-13,15-17H2,1H3,(H,26,30);2-6,10,14,21-22,29H,7-9,11-13,15-17H2,1H3,(H,26,30)/t2*23-;21-;2*22-;2*21-/m0000000/s1
InChIKeyVLAHIOBMTHWKJK-OXIFMZFISA-N
MW3183.96 g/mol
LogP14.87
Rot. Bonds54

About (4S)-1-[6-[(1-acetylpiperidin-4-yl)amino]pyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;bis((4S)-1-[2-(1-acetylpiperidin-4-yl)oxy-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one);N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylpiperidin-4-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylsulfonylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-4-carboxamide

(4S)-1-[6-[(1-acetylpiperidin-4-yl)amino]pyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;bis((4S)-1-[2-(1-acetylpiperidin-4-yl)oxy-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one);N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylpiperidin-4-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylsulfonylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-4-carboxamide (PubChem CID 161327955) has the molecular formula C174H227F3N28O24S and a molecular weight of 3183.96 g/mol. Its IUPAC name is (4S)-1-[6-[(1-acetylpiperidin-4-yl)amino]pyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;bis((4S)-1-[2-(1-acetylpiperidin-4-yl)oxy-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one);N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylpiperidin-4-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylsulfonylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-4-carboxamide.

Molecular Properties

Compound Name(4S)-1-[6-[(1-acetylpiperidin-4-yl)amino]pyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;bis((4S)-1-[2-(1-acetylpiperidin-4-yl)oxy-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one);N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylpiperidin-4-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylsulfonylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-4-carboxamide
PubChem CID161327955
Molecular FormulaC174H227F3N28O24S
Molecular Weight3183.96 g/mol
Exact Mass3181.71
IUPAC Name(4S)-1-[6-[(1-acetylpiperidin-4-yl)amino]pyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;bis((4S)-1-[2-(1-acetylpiperidin-4-yl)oxy-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one);N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylpiperidin-4-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylsulfonylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-4-carboxamide
SMILESCC(=O)N1CCC(Nc2cc(C(=O)CC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1.CC(=O)N1CCC(Oc2cc(C(=O)CC[C@H](O)CN3CCc4ccccc4C3)ccn2)CC1.CC(=O)N1CCC(Oc2cc(C(=O)CC[C@H](O)CN3CCc4ccccc4C3)ccn2)CC1.CN1CCC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1.CN1CCC(Oc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ccn2)CC1.CS(=O)(=O)N1CCC(Oc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ccn2)CC1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(OC2CCN(CC(F)(F)F)CC2)c1
InChIInChI=1S/2C26H33N3O4.C25H31F3N4O3.C25H33N5O3.C24H33N5O2.C24H32N4O5S.C24H32N4O3/c2*1-19(30)29-14-10-24(11-15-29)33-26-16-21(8-12-27-26)25(32)7-6-23(31)18-28-13-9-20-4-2-3-5-22(20)17-28;26-25(27,28)17-31-11-7-22(8-12-31)35-23-13-19(5-9-29-23)24(34)30-14-21(33)16-32-10-6-18-3-1-2-4-20(18)15-32;1-18(31)30-12-9-21(10-13-30)28-25-14-23(26-17-27-25)24(33)7-6-22(32)16-29-11-8-19-4-2-3-5-20(19)15-29;1-28-9-6-18(7-10-28)12-21-13-23(27-17-26-21)24(31)25-14-22(30)16-29-11-8-19-4-2-3-5-20(19)15-29;1-34(31,32)28-12-8-22(9-13-28)33-23-14-19(6-10-25-23)24(30)26-15-21(29)17-27-11-7-18-4-2-3-5-20(18)16-27;1-27-11-8-22(9-12-27)31-23-14-19(6-10-25-23)24(30)26-15-21(29)17-28-13-7-18-4-2-3-5-20(18)16-28/h2*2-5,8,12,16,23-24,31H,6-7,9-11,13-15,17-18H2,1H3;1-5,9,13,21-22,33H,6-8,10-12,14-17H2,(H,30,34);2-5,14,17,21-22,32H,6-13,15-16H2,1H3,(H,26,27,28);2-5,13,17-18,22,30H,6-12,14-16H2,1H3,(H,25,31);2-6,10,14,21-22,29H,7-9,11-13,15-17H2,1H3,(H,26,30);2-6,10,14,21-22,29H,7-9,11-13,15-17H2,1H3,(H,26,30)/t2*23-;21-;2*22-;2*21-/m0000000/s1
InChIKeyVLAHIOBMTHWKJK-OXIFMZFISA-N
XLogP14.87
TPSA614.12 Ų
H-Bond Donors12
H-Bond Acceptors44
Rotatable Bonds54
Heavy Atoms230
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003183.96
LogP ≤ 514.87
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1044

Analyze (4S)-1-[6-[(1-acetylpiperidin-4-yl)amino]pyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;bis((4S)-1-[2-(1-acetylpiperidin-4-yl)oxy-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one);N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylpiperidin-4-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylsulfonylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-[6-[(1-acetylpiperidin-4-yl)amino]pyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;bis((4S)-1-[2-(1-acetylpiperidin-4-yl)oxy-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one);N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylpiperidin-4-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylsulfonylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-4-carboxamide?
The IUPAC name of (4S)-1-[6-[(1-acetylpiperidin-4-yl)amino]pyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;bis((4S)-1-[2-(1-acetylpiperidin-4-yl)oxy-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one);N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylpiperidin-4-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylsulfonylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-4-carboxamide (CID 161327955) is (4S)-1-[6-[(1-acetylpiperidin-4-yl)amino]pyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;bis((4S)-1-[2-(1-acetylpiperidin-4-yl)oxy-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one);N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylpiperidin-4-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylsulfonylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-4-carboxamide.
What is the SMILES notation for (4S)-1-[6-[(1-acetylpiperidin-4-yl)amino]pyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;bis((4S)-1-[2-(1-acetylpiperidin-4-yl)oxy-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one);N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylpiperidin-4-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylsulfonylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-4-carboxamide?
The canonical SMILES for (4S)-1-[6-[(1-acetylpiperidin-4-yl)amino]pyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;bis((4S)-1-[2-(1-acetylpiperidin-4-yl)oxy-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one);N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylpiperidin-4-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylsulfonylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-4-carboxamide is CC(=O)N1CCC(Nc2cc(C(=O)CC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1.CC(=O)N1CCC(Oc2cc(C(=O)CC[C@H](O)CN3CCc4ccccc4C3)ccn2)CC1.CC(=O)N1CCC(Oc2cc(C(=O)CC[C@H](O)CN3CCc4ccccc4C3)ccn2)CC1.CN1CCC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1.CN1CCC(Oc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ccn2)CC1.CS(=O)(=O)N1CCC(Oc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ccn2)CC1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(OC2CCN(CC(F)(F)F)CC2)c1.
What is the InChIKey of (4S)-1-[6-[(1-acetylpiperidin-4-yl)amino]pyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;bis((4S)-1-[2-(1-acetylpiperidin-4-yl)oxy-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one);N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylpiperidin-4-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylsulfonylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-4-carboxamide?
The InChIKey is VLAHIOBMTHWKJK-OXIFMZFISA-N. The full InChI is InChI=1S/2C26H33N3O4.C25H31F3N4O3.C25H33N5O3.C24H33N5O2.C24H32N4O5S.C24H32N4O3/c2*1-19(30)29-14-10-24(11-15-29)33-26-16-21(8-12-27-26)25(32)7-6-23(31)18-28-13-9-20-4-2-3-5-22(20)17-28;26-25(27,28)17-31-11-7-22(8-12-31)35-23-13-19(5-9-29-23)24(34)30-14-21(33)16-32-10-6-18-3-1-2-4-20(18)15-32;1-18(31)30-12-9-21(10-13-30)28-25-14-23(26-17-27-25)24(33)7-6-22(32)16-29-11-8-19-4-2-3-5-20(19)15-29;1-28-9-6-18(7-10-28)12-21-13-23(27-17-26-21)24(31)25-14-22(30)16-29-11-8-19-4-2-3-5-20(19)15-29;1-34(31,32)28-12-8-22(9-13-28)33-23-14-19(6-10-25-23)24(30)26-15-21(29)17-27-11-7-18-4-2-3-5-20(18)16-27;1-27-11-8-22(9-12-27)31-23-14-19(6-10-25-23)24(30)26-15-21(29)17-28-13-7-18-4-2-3-5-20(18)16-28/h2*2-5,8,12,16,23-24,31H,6-7,9-11,13-15,17-18H2,1H3;1-5,9,13,21-22,33H,6-8,10-12,14-17H2,(H,30,34);2-5,14,17,21-22,32H,6-13,15-16H2,1H3,(H,26,27,28);2-5,13,17-18,22,30H,6-12,14-16H2,1H3,(H,25,31);2-6,10,14,21-22,29H,7-9,11-13,15-17H2,1H3,(H,26,30);2-6,10,14,21-22,29H,7-9,11-13,15-17H2,1H3,(H,26,30)/t2*23-;21-;2*22-;2*21-/m0000000/s1.
What are the key properties of (4S)-1-[6-[(1-acetylpiperidin-4-yl)amino]pyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;bis((4S)-1-[2-(1-acetylpiperidin-4-yl)oxy-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one);N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylpiperidin-4-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylsulfonylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-4-carboxamide?
(4S)-1-[6-[(1-acetylpiperidin-4-yl)amino]pyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;bis((4S)-1-[2-(1-acetylpiperidin-4-yl)oxy-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one);N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylpiperidin-4-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylsulfonylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-4-carboxamide has a molecular weight of 3183.96 g/mol, XLogP of 14.87, 54 rotatable bonds, 12 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[6-[(1-acetylpiperidin-4-yl)amino]pyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;bis((4S)-1-[2-(1-acetylpiperidin-4-yl)oxy-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one);N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylpiperidin-4-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylsulfonylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-4-carboxamide is sourced from PubChem (CID 161327955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).