6-[[1-(cyclobutanecarbonyl)piperidin-4-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-(2,2-dimethylpropanoyl)azetidin-3-yl]methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-fluoro-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(methylamino)ethoxy]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-propan-2-ylazetidin-3-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(2,2,2-trifluoroethylamino)ethoxy]pyridine-4-carboxamide

C142H185F4N27O17 — CID 157378759

IUPAC6-[[1-(cyclobutanecarbonyl)piperidin-4-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-(2,2-dimethylpropanoyl)azetidin-3-yl]methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-fluoro-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(methylamino)ethoxy]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-propan-2-ylazetidin-3-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(2,2,2-trifluoroethylamino)ethoxy]pyridine-4-carboxamide
SMILESCC(C)(C)C(=O)N1CC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)C1.CC(C)N1CC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)C1.CNCCOc1cc(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)ccn1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(CC2CCN(C(=O)C3CCC3)CC2)ncn1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(OCCNCC(F)(F)F)c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ncnc(CC2COC2)c1F
InChIInChI=1S/C28H37N5O3.C26H35N5O3.C24H33N5O2.C22H27F3N4O3.C21H25FN4O3.C21H28N4O3/c34-25(18-32-11-10-21-4-1-2-5-23(21)17-32)16-29-27(35)26-15-24(30-19-31-26)14-20-8-12-33(13-9-20)28(36)22-6-3-7-22;1-26(2,3)25(34)31-13-18(14-31)10-21-11-23(29-17-28-21)24(33)27-12-22(32)16-30-9-8-19-6-4-5-7-20(19)15-30;1-17(2)29-12-18(13-29)9-21-10-23(27-16-26-21)24(31)25-11-22(30)15-28-8-7-19-5-3-4-6-20(19)14-28;23-22(24,25)15-26-8-10-32-20-11-17(5-7-27-20)21(31)28-12-19(30)14-29-9-6-16-3-1-2-4-18(16)13-29;22-19-18(7-14-11-29-12-14)24-13-25-20(19)21(28)23-8-17(27)10-26-6-5-15-3-1-2-4-16(15)9-26;1-22-9-11-28-20-12-17(6-8-23-20)21(27)24-13-19(26)15-25-10-7-16-4-2-3-5-18(16)14-25/h1-2,4-5,15,19-20,22,25,34H,3,6-14,16-18H2,(H,29,35);4-7,11,17-18,22,32H,8-10,12-16H2,1-3H3,(H,27,33);3-6,10,16-18,22,30H,7-9,11-15H2,1-2H3,(H,25,31);1-5,7,11,19,26,30H,6,8-10,12-15H2,(H,28,31);1-4,13-14,17,27H,5-12H2,(H,23,28);2-6,8,12,19,22,26H,7,9-11,13-15H2,1H3,(H,24,27)/t25-;2*22-;19-;17-;19-/m000000/s1
InChIKeyBKPZJHOJRZTMIM-ITCRBODVSA-N
MW2618.21 g/mol
LogP8.93
Rot. Bonds49

About 6-[[1-(cyclobutanecarbonyl)piperidin-4-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-(2,2-dimethylpropanoyl)azetidin-3-yl]methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-fluoro-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(methylamino)ethoxy]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-propan-2-ylazetidin-3-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(2,2,2-trifluoroethylamino)ethoxy]pyridine-4-carboxamide

6-[[1-(cyclobutanecarbonyl)piperidin-4-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-(2,2-dimethylpropanoyl)azetidin-3-yl]methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-fluoro-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(methylamino)ethoxy]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-propan-2-ylazetidin-3-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(2,2,2-trifluoroethylamino)ethoxy]pyridine-4-carboxamide (PubChem CID 157378759) has the molecular formula C142H185F4N27O17 and a molecular weight of 2618.21 g/mol. Its IUPAC name is 6-[[1-(cyclobutanecarbonyl)piperidin-4-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-(2,2-dimethylpropanoyl)azetidin-3-yl]methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-fluoro-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(methylamino)ethoxy]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-propan-2-ylazetidin-3-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(2,2,2-trifluoroethylamino)ethoxy]pyridine-4-carboxamide.

Molecular Properties

Compound Name6-[[1-(cyclobutanecarbonyl)piperidin-4-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-(2,2-dimethylpropanoyl)azetidin-3-yl]methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-fluoro-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(methylamino)ethoxy]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-propan-2-ylazetidin-3-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(2,2,2-trifluoroethylamino)ethoxy]pyridine-4-carboxamide
PubChem CID157378759
Molecular FormulaC142H185F4N27O17
Molecular Weight2618.21 g/mol
Exact Mass2616.44
IUPAC Name6-[[1-(cyclobutanecarbonyl)piperidin-4-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-(2,2-dimethylpropanoyl)azetidin-3-yl]methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-fluoro-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(methylamino)ethoxy]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-propan-2-ylazetidin-3-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(2,2,2-trifluoroethylamino)ethoxy]pyridine-4-carboxamide
SMILESCC(C)(C)C(=O)N1CC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)C1.CC(C)N1CC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)C1.CNCCOc1cc(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)ccn1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(CC2CCN(C(=O)C3CCC3)CC2)ncn1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(OCCNCC(F)(F)F)c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ncnc(CC2COC2)c1F
InChIInChI=1S/C28H37N5O3.C26H35N5O3.C24H33N5O2.C22H27F3N4O3.C21H25FN4O3.C21H28N4O3/c34-25(18-32-11-10-21-4-1-2-5-23(21)17-32)16-29-27(35)26-15-24(30-19-31-26)14-20-8-12-33(13-9-20)28(36)22-6-3-7-22;1-26(2,3)25(34)31-13-18(14-31)10-21-11-23(29-17-28-21)24(33)27-12-22(32)16-30-9-8-19-6-4-5-7-20(19)15-30;1-17(2)29-12-18(13-29)9-21-10-23(27-16-26-21)24(31)25-11-22(30)15-28-8-7-19-5-3-4-6-20(19)14-28;23-22(24,25)15-26-8-10-32-20-11-17(5-7-27-20)21(31)28-12-19(30)14-29-9-6-16-3-1-2-4-18(16)13-29;22-19-18(7-14-11-29-12-14)24-13-25-20(19)21(28)23-8-17(27)10-26-6-5-15-3-1-2-4-16(15)9-26;1-22-9-11-28-20-12-17(6-8-23-20)21(27)24-13-19(26)15-25-10-7-16-4-2-3-5-18(16)14-25/h1-2,4-5,15,19-20,22,25,34H,3,6-14,16-18H2,(H,29,35);4-7,11,17-18,22,32H,8-10,12-16H2,1-3H3,(H,27,33);3-6,10,16-18,22,30H,7-9,11-15H2,1-2H3,(H,25,31);1-5,7,11,19,26,30H,6,8-10,12-15H2,(H,28,31);1-4,13-14,17,27H,5-12H2,(H,23,28);2-6,8,12,19,22,26H,7,9-11,13-15H2,1H3,(H,24,27)/t25-;2*22-;19-;17-;19-/m000000/s1
InChIKeyBKPZJHOJRZTMIM-ITCRBODVSA-N
XLogP8.93
TPSA539.93 Ų
H-Bond Donors14
H-Bond Acceptors36
Rotatable Bonds49
Heavy Atoms190
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002618.21
LogP ≤ 58.93
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[[1-(cyclobutanecarbonyl)piperidin-4-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-(2,2-dimethylpropanoyl)azetidin-3-yl]methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-fluoro-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(methylamino)ethoxy]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-propan-2-ylazetidin-3-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(2,2,2-trifluoroethylamino)ethoxy]pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[1-(cyclobutanecarbonyl)piperidin-4-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-(2,2-dimethylpropanoyl)azetidin-3-yl]methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-fluoro-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(methylamino)ethoxy]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-propan-2-ylazetidin-3-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(2,2,2-trifluoroethylamino)ethoxy]pyridine-4-carboxamide?
The IUPAC name of 6-[[1-(cyclobutanecarbonyl)piperidin-4-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-(2,2-dimethylpropanoyl)azetidin-3-yl]methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-fluoro-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(methylamino)ethoxy]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-propan-2-ylazetidin-3-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(2,2,2-trifluoroethylamino)ethoxy]pyridine-4-carboxamide (CID 157378759) is 6-[[1-(cyclobutanecarbonyl)piperidin-4-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-(2,2-dimethylpropanoyl)azetidin-3-yl]methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-fluoro-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(methylamino)ethoxy]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-propan-2-ylazetidin-3-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(2,2,2-trifluoroethylamino)ethoxy]pyridine-4-carboxamide.
What is the SMILES notation for 6-[[1-(cyclobutanecarbonyl)piperidin-4-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-(2,2-dimethylpropanoyl)azetidin-3-yl]methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-fluoro-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(methylamino)ethoxy]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-propan-2-ylazetidin-3-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(2,2,2-trifluoroethylamino)ethoxy]pyridine-4-carboxamide?
The canonical SMILES for 6-[[1-(cyclobutanecarbonyl)piperidin-4-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-(2,2-dimethylpropanoyl)azetidin-3-yl]methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-fluoro-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(methylamino)ethoxy]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-propan-2-ylazetidin-3-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(2,2,2-trifluoroethylamino)ethoxy]pyridine-4-carboxamide is CC(C)(C)C(=O)N1CC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)C1.CC(C)N1CC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)C1.CNCCOc1cc(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)ccn1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(CC2CCN(C(=O)C3CCC3)CC2)ncn1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(OCCNCC(F)(F)F)c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ncnc(CC2COC2)c1F.
What is the InChIKey of 6-[[1-(cyclobutanecarbonyl)piperidin-4-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-(2,2-dimethylpropanoyl)azetidin-3-yl]methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-fluoro-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(methylamino)ethoxy]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-propan-2-ylazetidin-3-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(2,2,2-trifluoroethylamino)ethoxy]pyridine-4-carboxamide?
The InChIKey is BKPZJHOJRZTMIM-ITCRBODVSA-N. The full InChI is InChI=1S/C28H37N5O3.C26H35N5O3.C24H33N5O2.C22H27F3N4O3.C21H25FN4O3.C21H28N4O3/c34-25(18-32-11-10-21-4-1-2-5-23(21)17-32)16-29-27(35)26-15-24(30-19-31-26)14-20-8-12-33(13-9-20)28(36)22-6-3-7-22;1-26(2,3)25(34)31-13-18(14-31)10-21-11-23(29-17-28-21)24(33)27-12-22(32)16-30-9-8-19-6-4-5-7-20(19)15-30;1-17(2)29-12-18(13-29)9-21-10-23(27-16-26-21)24(31)25-11-22(30)15-28-8-7-19-5-3-4-6-20(19)14-28;23-22(24,25)15-26-8-10-32-20-11-17(5-7-27-20)21(31)28-12-19(30)14-29-9-6-16-3-1-2-4-18(16)13-29;22-19-18(7-14-11-29-12-14)24-13-25-20(19)21(28)23-8-17(27)10-26-6-5-15-3-1-2-4-16(15)9-26;1-22-9-11-28-20-12-17(6-8-23-20)21(27)24-13-19(26)15-25-10-7-16-4-2-3-5-18(16)14-25/h1-2,4-5,15,19-20,22,25,34H,3,6-14,16-18H2,(H,29,35);4-7,11,17-18,22,32H,8-10,12-16H2,1-3H3,(H,27,33);3-6,10,16-18,22,30H,7-9,11-15H2,1-2H3,(H,25,31);1-5,7,11,19,26,30H,6,8-10,12-15H2,(H,28,31);1-4,13-14,17,27H,5-12H2,(H,23,28);2-6,8,12,19,22,26H,7,9-11,13-15H2,1H3,(H,24,27)/t25-;2*22-;19-;17-;19-/m000000/s1.
What are the key properties of 6-[[1-(cyclobutanecarbonyl)piperidin-4-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-(2,2-dimethylpropanoyl)azetidin-3-yl]methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-fluoro-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(methylamino)ethoxy]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-propan-2-ylazetidin-3-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(2,2,2-trifluoroethylamino)ethoxy]pyridine-4-carboxamide?
6-[[1-(cyclobutanecarbonyl)piperidin-4-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-(2,2-dimethylpropanoyl)azetidin-3-yl]methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-fluoro-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(methylamino)ethoxy]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-propan-2-ylazetidin-3-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(2,2,2-trifluoroethylamino)ethoxy]pyridine-4-carboxamide has a molecular weight of 2618.21 g/mol, XLogP of 8.93, 49 rotatable bonds, 14 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-(cyclobutanecarbonyl)piperidin-4-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-(2,2-dimethylpropanoyl)azetidin-3-yl]methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-fluoro-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(methylamino)ethoxy]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-propan-2-ylazetidin-3-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(2,2,2-trifluoroethylamino)ethoxy]pyridine-4-carboxamide is sourced from PubChem (CID 157378759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).