1-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-2-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]ethanone;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4,6-dimethyl-2-pyridinyl)oxane-4-carboxamide;1-[4-[4-(2-aminopyrimidin-5-yl)phenyl]oxan-4-yl]-2-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]ethanone;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-pyridin-2-yloxane-4-carboxamide;1-[4-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]oxan-4-yl]-2-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]ethanone

C124H122N26O11S — CID 158826594

IUPAC1-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-2-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]ethanone;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4,6-dimethyl-2-pyridinyl)oxane-4-carboxamide;1-[4-[4-(2-aminopyrimidin-5-yl)phenyl]oxan-4-yl]-2-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]ethanone;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-pyridin-2-yloxane-4-carboxamide;1-[4-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]oxan-4-yl]-2-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]ethanone
SMILESCOc1cncc(-c2ccc(CC(=O)C3(c4ccc(-c5cnc(N)nc5)cc4)CCOCC3)nc2)c1.COc1cncc(-c2ccc(CC(=O)C3(c4ccc(-c5cnc(N)nc5)nc4)CCOCC3)nc2)c1.Cc1cc(C)nc(NC(=O)C2(c3ccc(-c4cnc(N)nc4)cc3)CCOCC2)c1.Cc1nc(-c2ccc(CC(=O)C3(c4ccc(-c5cnc(N)nc5)cc4)CCC3)nc2)cs1.Nc1ncc(-c2ccc(C3(C(=O)Nc4ccccn4)CCOCC3)cc2)cn1
InChIInChI=1S/C28H27N5O3.C27H26N6O3.C25H23N5OS.C23H25N5O2.C21H21N5O2/c1-35-25-12-21(14-30-18-25)20-4-7-24(31-15-20)13-26(34)28(8-10-36-11-9-28)23-5-2-19(3-6-23)22-16-32-27(29)33-17-22;1-35-23-10-19(12-29-17-23)18-2-4-22(30-13-18)11-25(34)27(6-8-36-9-7-27)21-3-5-24(31-16-21)20-14-32-26(28)33-15-20;1-16-30-22(15-32-16)18-5-8-21(27-12-18)11-23(31)25(9-2-10-25)20-6-3-17(4-7-20)19-13-28-24(26)29-14-19;1-15-11-16(2)27-20(12-15)28-21(29)23(7-9-30-10-8-23)19-5-3-17(4-6-19)18-13-25-22(24)26-14-18;22-20-24-13-16(14-25-20)15-4-6-17(7-5-15)21(8-11-28-12-9-21)19(27)26-18-3-1-2-10-23-18/h2-7,12,14-18H,8-11,13H2,1H3,(H2,29,32,33);2-5,10,12-17H,6-9,11H2,1H3,(H2,28,32,33);3-8,12-15H,2,9-11H2,1H3,(H2,26,28,29);3-6,11-14H,7-10H2,1-2H3,(H2,24,25,26)(H,27,28,29);1-7,10,13-14H,8-9,11-12H2,(H2,22,24,25)(H,23,26,27)
InChIKeyIWNKUQXFQKTLKD-UHFFFAOYSA-N
MW2184.58 g/mol
LogP18.52
Rot. Bonds28

About 1-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-2-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]ethanone;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4,6-dimethyl-2-pyridinyl)oxane-4-carboxamide;1-[4-[4-(2-aminopyrimidin-5-yl)phenyl]oxan-4-yl]-2-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]ethanone;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-pyridin-2-yloxane-4-carboxamide;1-[4-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]oxan-4-yl]-2-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]ethanone

1-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-2-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]ethanone;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4,6-dimethyl-2-pyridinyl)oxane-4-carboxamide;1-[4-[4-(2-aminopyrimidin-5-yl)phenyl]oxan-4-yl]-2-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]ethanone;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-pyridin-2-yloxane-4-carboxamide;1-[4-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]oxan-4-yl]-2-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]ethanone (PubChem CID 158826594) has the molecular formula C124H122N26O11S and a molecular weight of 2184.58 g/mol. Its IUPAC name is 1-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-2-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]ethanone;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4,6-dimethyl-2-pyridinyl)oxane-4-carboxamide;1-[4-[4-(2-aminopyrimidin-5-yl)phenyl]oxan-4-yl]-2-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]ethanone;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-pyridin-2-yloxane-4-carboxamide;1-[4-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]oxan-4-yl]-2-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-2-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]ethanone;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4,6-dimethyl-2-pyridinyl)oxane-4-carboxamide;1-[4-[4-(2-aminopyrimidin-5-yl)phenyl]oxan-4-yl]-2-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]ethanone;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-pyridin-2-yloxane-4-carboxamide;1-[4-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]oxan-4-yl]-2-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]ethanone
PubChem CID158826594
Molecular FormulaC124H122N26O11S
Molecular Weight2184.58 g/mol
Exact Mass2182.95
IUPAC Name1-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-2-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]ethanone;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4,6-dimethyl-2-pyridinyl)oxane-4-carboxamide;1-[4-[4-(2-aminopyrimidin-5-yl)phenyl]oxan-4-yl]-2-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]ethanone;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-pyridin-2-yloxane-4-carboxamide;1-[4-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]oxan-4-yl]-2-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]ethanone
SMILESCOc1cncc(-c2ccc(CC(=O)C3(c4ccc(-c5cnc(N)nc5)cc4)CCOCC3)nc2)c1.COc1cncc(-c2ccc(CC(=O)C3(c4ccc(-c5cnc(N)nc5)nc4)CCOCC3)nc2)c1.Cc1cc(C)nc(NC(=O)C2(c3ccc(-c4cnc(N)nc4)cc3)CCOCC2)c1.Cc1nc(-c2ccc(CC(=O)C3(c4ccc(-c5cnc(N)nc5)cc4)CCC3)nc2)cs1.Nc1ncc(-c2ccc(C3(C(=O)Nc4ccccn4)CCOCC3)cc2)cn1
InChIInChI=1S/C28H27N5O3.C27H26N6O3.C25H23N5OS.C23H25N5O2.C21H21N5O2/c1-35-25-12-21(14-30-18-25)20-4-7-24(31-15-20)13-26(34)28(8-10-36-11-9-28)23-5-2-19(3-6-23)22-16-32-27(29)33-17-22;1-35-23-10-19(12-29-17-23)18-2-4-22(30-13-18)11-25(34)27(6-8-36-9-7-27)21-3-5-24(31-16-21)20-14-32-26(28)33-15-20;1-16-30-22(15-32-16)18-5-8-21(27-12-18)11-23(31)25(9-2-10-25)20-6-3-17(4-7-20)19-13-28-24(26)29-14-19;1-15-11-16(2)27-20(12-15)28-21(29)23(7-9-30-10-8-23)19-5-3-17(4-6-19)18-13-25-22(24)26-14-18;22-20-24-13-16(14-25-20)15-4-6-17(7-5-15)21(8-11-28-12-9-21)19(27)26-18-3-1-2-10-23-18/h2-7,12,14-18H,8-11,13H2,1H3,(H2,29,32,33);2-5,10,12-17H,6-9,11H2,1H3,(H2,28,32,33);3-8,12-15H,2,9-11H2,1H3,(H2,26,28,29);3-6,11-14H,7-10H2,1-2H3,(H2,24,25,26)(H,27,28,29);1-7,10,13-14H,8-9,11-12H2,(H2,22,24,25)(H,23,26,27)
InChIKeyIWNKUQXFQKTLKD-UHFFFAOYSA-N
XLogP18.52
TPSA539.80 Ų
H-Bond Donors7
H-Bond Acceptors36
Rotatable Bonds28
Heavy Atoms162
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002184.58
LogP ≤ 518.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1036

Analyze 1-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-2-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]ethanone;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4,6-dimethyl-2-pyridinyl)oxane-4-carboxamide;1-[4-[4-(2-aminopyrimidin-5-yl)phenyl]oxan-4-yl]-2-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]ethanone;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-pyridin-2-yloxane-4-carboxamide;1-[4-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]oxan-4-yl]-2-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

4-[4-(5-amino-6-methoxypyrazin-2-yl)phenyl]-N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]oxane-4-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(5-cyano-6-methyl-2-pyridinyl)oxane-4-carboxamide;1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-pyridin-4-ylcyclobutane-1-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[6-(trifluoromethyl)-3-pyridinyl]oxane-4-carboxamide
CID 158175644
4-[4-[6-amino-5-(hydroxymethyl)-3-pyridinyl]phenyl]-N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]oxane-4-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(2-tert-butyl-4-pyridinyl)oxane-4-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[3-methyl-5-(trifluoromethyl)phenyl]oxane-4-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[6-(trifluoromethyl)-3-pyridinyl]oxane-4-carboxamide;4-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]oxane-4-carboxamide
CID 158682081
3-methyl-N-[6-[(6-methyl-3-pyridinyl)oxy]-2-pyridinyl]benzamide;3-methyl-N-(6-pyridin-3-yloxypyrimidin-4-yl)benzamide;N-(5-pyrimidin-5-yloxy-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 123547844
2-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]-2,3-dimethylbutanamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-pentyl-2-pyridinyl)oxane-4-carboxamide;1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-pyridin-2-ylcyclohexane-1-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(3-pyridin-4-ylphenyl)oxane-4-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-pyridin-4-ylphenyl)oxane-4-carboxamide
CID 157146656
(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-pyridin-3-ylpropanoic acid;2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-pyridin-3-ylpropanoic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-(4-methoxyphenyl)acetic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoic acid
CID 157495761
2-(6-Ethyl-5-fluoro-2-pyridinyl)-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone;2-[5-fluoro-6-(1-fluoroethyl)-2-pyridinyl]-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone;1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-2-(6-methyl-2-pyridinyl)ethanone;2-(4-methyl-1,3-thiazol-2-yl)-1-(3-pyridin-3-yloxyphenyl)ethanone;2-pyridin-2-yl-1-(3-pyridin-3-yloxyphenyl)ethanone
CID 157536558
1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(5-methoxy-2-pyridinyl)cyclobutane-1-carboxamide;1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(1-methyl-2-oxo-4-pyridinyl)cyclobutane-1-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(2-methylpyrazol-3-yl)-2-pyridinyl]oxane-4-carboxamide;1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(6-methylsulfonyl-3-pyridinyl)cyclobutane-1-carboxamide;1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(2-oxo-1H-pyridin-4-yl)cyclobutane-1-carboxamide
CID 157583277
1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(3-methyl-4-pyridinyl)cyclobutane-1-carboxamide;1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(5-phenoxy-2-pyridinyl)cyclobutane-1-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(6-phenyl-3-pyridinyl)oxane-4-carboxamide;4-[4-(1H-imidazo[4,5-b]pyridin-6-yl)phenyl]-N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]oxane-4-carboxamide
CID 157615769
4-[4-[6-amino-5-(hydroxymethyl)-3-pyridinyl]phenyl]-N-(5-cyano-2-pyridinyl)oxane-4-carboxamide;4-[4-(5-amino-6-methylpyrazin-2-yl)phenyl]-N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]oxane-4-carboxamide;1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(2-methoxy-4-pyridinyl)cyclobutane-1-carboxamide;1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(2-methyl-4-pyridinyl)cyclobutane-1-carboxamide;1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-pyridin-3-ylcyclobutane-1-carboxamide
CID 157877765
4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(2,3-dihydro-1H-inden-5-yl)oxane-4-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)oxane-4-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(6-methyl-1,3-benzothiazol-2-yl)oxane-4-carboxamide;2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methyl-N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]butanamide;1-[4-[4-(2-aminopyrimidin-5-yl)phenyl]oxan-4-yl]-2-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]ethanone;1-[4-[4-(2-aminopyrimidin-5-yl)phenyl]oxan-4-yl]-2-[5-(6-methoxy-3-pyridinyl)-2-pyridinyl]ethanone
CID 158001755
2-[4-(2-aminopyrimidin-5-yl)phenyl]-2,3-dimethyl-N-pyridin-4-ylbutanamide;1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]cyclobutane-1-carboxamide;1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-pyridin-4-ylcyclobutane-1-carboxamide;1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)cyclobutane-1-carboxamide;1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)cyclobutane-1-carboxamide;N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]oxane-4-carboxamide
CID 158039546
1-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-2-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]ethanone;1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(5-pyridin-3-yl-2-pyridinyl)cyclobutane-1-carboxamide;1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(5-pyridin-4-yl-2-pyridinyl)cyclobutane-1-carboxamide;2-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[5-(6-methoxy-3-pyridinyl)-2-pyridinyl]-2,3-dimethylbutanamide;N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]oxane-4-carboxamide
CID 158513433

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-2-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]ethanone;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4,6-dimethyl-2-pyridinyl)oxane-4-carboxamide;1-[4-[4-(2-aminopyrimidin-5-yl)phenyl]oxan-4-yl]-2-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]ethanone;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-pyridin-2-yloxane-4-carboxamide;1-[4-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]oxan-4-yl]-2-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]ethanone?
The IUPAC name of 1-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-2-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]ethanone;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4,6-dimethyl-2-pyridinyl)oxane-4-carboxamide;1-[4-[4-(2-aminopyrimidin-5-yl)phenyl]oxan-4-yl]-2-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]ethanone;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-pyridin-2-yloxane-4-carboxamide;1-[4-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]oxan-4-yl]-2-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]ethanone (CID 158826594) is 1-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-2-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]ethanone;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4,6-dimethyl-2-pyridinyl)oxane-4-carboxamide;1-[4-[4-(2-aminopyrimidin-5-yl)phenyl]oxan-4-yl]-2-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]ethanone;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-pyridin-2-yloxane-4-carboxamide;1-[4-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]oxan-4-yl]-2-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]ethanone.
What is the SMILES notation for 1-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-2-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]ethanone;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4,6-dimethyl-2-pyridinyl)oxane-4-carboxamide;1-[4-[4-(2-aminopyrimidin-5-yl)phenyl]oxan-4-yl]-2-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]ethanone;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-pyridin-2-yloxane-4-carboxamide;1-[4-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]oxan-4-yl]-2-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]ethanone?
The canonical SMILES for 1-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-2-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]ethanone;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4,6-dimethyl-2-pyridinyl)oxane-4-carboxamide;1-[4-[4-(2-aminopyrimidin-5-yl)phenyl]oxan-4-yl]-2-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]ethanone;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-pyridin-2-yloxane-4-carboxamide;1-[4-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]oxan-4-yl]-2-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]ethanone is COc1cncc(-c2ccc(CC(=O)C3(c4ccc(-c5cnc(N)nc5)cc4)CCOCC3)nc2)c1.COc1cncc(-c2ccc(CC(=O)C3(c4ccc(-c5cnc(N)nc5)nc4)CCOCC3)nc2)c1.Cc1cc(C)nc(NC(=O)C2(c3ccc(-c4cnc(N)nc4)cc3)CCOCC2)c1.Cc1nc(-c2ccc(CC(=O)C3(c4ccc(-c5cnc(N)nc5)cc4)CCC3)nc2)cs1.Nc1ncc(-c2ccc(C3(C(=O)Nc4ccccn4)CCOCC3)cc2)cn1.
What is the InChIKey of 1-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-2-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]ethanone;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4,6-dimethyl-2-pyridinyl)oxane-4-carboxamide;1-[4-[4-(2-aminopyrimidin-5-yl)phenyl]oxan-4-yl]-2-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]ethanone;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-pyridin-2-yloxane-4-carboxamide;1-[4-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]oxan-4-yl]-2-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]ethanone?
The InChIKey is IWNKUQXFQKTLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O3.C27H26N6O3.C25H23N5OS.C23H25N5O2.C21H21N5O2/c1-35-25-12-21(14-30-18-25)20-4-7-24(31-15-20)13-26(34)28(8-10-36-11-9-28)23-5-2-19(3-6-23)22-16-32-27(29)33-17-22;1-35-23-10-19(12-29-17-23)18-2-4-22(30-13-18)11-25(34)27(6-8-36-9-7-27)21-3-5-24(31-16-21)20-14-32-26(28)33-15-20;1-16-30-22(15-32-16)18-5-8-21(27-12-18)11-23(31)25(9-2-10-25)20-6-3-17(4-7-20)19-13-28-24(26)29-14-19;1-15-11-16(2)27-20(12-15)28-21(29)23(7-9-30-10-8-23)19-5-3-17(4-6-19)18-13-25-22(24)26-14-18;22-20-24-13-16(14-25-20)15-4-6-17(7-5-15)21(8-11-28-12-9-21)19(27)26-18-3-1-2-10-23-18/h2-7,12,14-18H,8-11,13H2,1H3,(H2,29,32,33);2-5,10,12-17H,6-9,11H2,1H3,(H2,28,32,33);3-8,12-15H,2,9-11H2,1H3,(H2,26,28,29);3-6,11-14H,7-10H2,1-2H3,(H2,24,25,26)(H,27,28,29);1-7,10,13-14H,8-9,11-12H2,(H2,22,24,25)(H,23,26,27).
What are the key properties of 1-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-2-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]ethanone;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4,6-dimethyl-2-pyridinyl)oxane-4-carboxamide;1-[4-[4-(2-aminopyrimidin-5-yl)phenyl]oxan-4-yl]-2-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]ethanone;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-pyridin-2-yloxane-4-carboxamide;1-[4-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]oxan-4-yl]-2-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]ethanone?
1-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-2-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]ethanone;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4,6-dimethyl-2-pyridinyl)oxane-4-carboxamide;1-[4-[4-(2-aminopyrimidin-5-yl)phenyl]oxan-4-yl]-2-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]ethanone;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-pyridin-2-yloxane-4-carboxamide;1-[4-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]oxan-4-yl]-2-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]ethanone has a molecular weight of 2184.58 g/mol, XLogP of 18.52, 28 rotatable bonds, 7 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-2-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]ethanone;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4,6-dimethyl-2-pyridinyl)oxane-4-carboxamide;1-[4-[4-(2-aminopyrimidin-5-yl)phenyl]oxan-4-yl]-2-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]ethanone;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-pyridin-2-yloxane-4-carboxamide;1-[4-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]oxan-4-yl]-2-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 158826594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).