(2S)-2-[6-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide

C80H86Cl3F3N20O14 — CID 164990697

IUPAC(2S)-2-[6-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
SMILESCOc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3cc(-c4nc(NC5CCOCC5)ncc4Cl)cn3C2=O)c1.COc1cc(F)cc([C@@H](CO)NC(=O)[C@H](C)N2Cc3cc(-c4nc(NC5CCOCC5)ncc4Cl)cn3C2=O)c1.COc1cc(F)cc([C@@H](CO)NC(=O)[C@H](C)N2Cc3cc(-c4nc(Nc5ccnn5C)ncc4Cl)cn3C2=O)c1
InChIInChI=1S/2C27H30ClFN6O5.C26H26ClFN8O4/c2*1-15(25(37)32-23(14-36)16-7-18(29)10-21(9-16)39-2)34-13-20-8-17(12-35(20)27(34)38)24-22(28)11-30-26(33-24)31-19-3-5-40-6-4-19;1-14(24(38)31-21(13-37)15-6-17(28)9-19(8-15)40-3)35-12-18-7-16(11-36(18)26(35)39)23-20(27)10-29-25(33-23)32-22-4-5-30-34(22)2/h2*7-12,15,19,23,36H,3-6,13-14H2,1-2H3,(H,32,37)(H,30,31,33);4-11,14,21,37H,12-13H2,1-3H3,(H,31,38)(H,29,32,33)/t15-,23+;15-,23-;14-,21+/m010/s1
InChIKeyGUUHLCYUMPMHQF-CBWQEHGASA-N
MW1715.05 g/mol
LogP9.96
Rot. Bonds27

About (2S)-2-[6-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide

(2S)-2-[6-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide (PubChem CID 164990697) has the molecular formula C80H86Cl3F3N20O14 and a molecular weight of 1715.05 g/mol. Its IUPAC name is (2S)-2-[6-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[6-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
PubChem CID164990697
Molecular FormulaC80H86Cl3F3N20O14
Molecular Weight1715.05 g/mol
Exact Mass1712.57
IUPAC Name(2S)-2-[6-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
SMILESCOc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3cc(-c4nc(NC5CCOCC5)ncc4Cl)cn3C2=O)c1.COc1cc(F)cc([C@@H](CO)NC(=O)[C@H](C)N2Cc3cc(-c4nc(NC5CCOCC5)ncc4Cl)cn3C2=O)c1.COc1cc(F)cc([C@@H](CO)NC(=O)[C@H](C)N2Cc3cc(-c4nc(Nc5ccnn5C)ncc4Cl)cn3C2=O)c1
InChIInChI=1S/2C27H30ClFN6O5.C26H26ClFN8O4/c2*1-15(25(37)32-23(14-36)16-7-18(29)10-21(9-16)39-2)34-13-20-8-17(12-35(20)27(34)38)24-22(28)11-30-26(33-24)31-19-3-5-40-6-4-19;1-14(24(38)31-21(13-37)15-6-17(28)9-19(8-15)40-3)35-12-18-7-16(11-36(18)26(35)39)23-20(27)10-29-25(33-23)32-22-4-5-30-34(22)2/h2*7-12,15,19,23,36H,3-6,13-14H2,1-2H3,(H,32,37)(H,30,31,33);4-11,14,21,37H,12-13H2,1-3H3,(H,31,38)(H,29,32,33)/t15-,23+;15-,23-;14-,21+/m010/s1
InChIKeyGUUHLCYUMPMHQF-CBWQEHGASA-N
XLogP9.96
TPSA401.11 Ų
H-Bond Donors9
H-Bond Acceptors28
Rotatable Bonds27
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001715.05
LogP ≤ 59.96
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1028

Analyze (2S)-2-[6-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide with MolForge

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Related Compounds

(2R)-2-[6-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
CID 155351469
(2S)-2-[6-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
CID 155351471
1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(3-ethyl-1-methylpyrazol-5-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[1-(2-hydroxyethyl)-5-methylpyrazol-4-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(6-chloro-1H-indol-2-yl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[1-(4-chloro-3-methoxyphenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 158993534
1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[1-(2-hydroxyethyl)-5-methylpyrazol-4-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(6-chloro-1H-indol-2-yl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[1-(4-chloro-3-methoxyphenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 159269092
(2S)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]propanamide
CID 163204679
(2R)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]propanamide
CID 163204680
1-[(1R,3R)-1-(4-chloro-3-fluorophenyl)-3-hydroxybutyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S,3R)-1-(4-chloro-3-fluorophenyl)-3-hydroxybutyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1-methyl-2H-tetrazol-1-ium-5-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(2H-tetrazol-5-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[1-(4-chloro-3-methoxyphenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[1-(4-fluoro-3-methoxyphenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(3-fluoro-4-methoxyphenyl)methyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one
CID 158483393
1-[(3-Fluorophenyl)methyl]-3-(1-pyridin-4-ylpyrazol-4-yl)urea;1-(2-hydroxyethyl)-1-[(3-methoxyphenyl)methyl]-3-(1-pyridin-4-ylpyrazol-4-yl)urea;1-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-3-(1-pyridin-4-ylpyrazol-4-yl)urea;1-[1-(3-methoxyphenyl)ethyl]-3-(1-pyridin-4-ylpyrazol-4-yl)urea;1-[(3-methoxyphenyl)methyl]-3-(1-pyridin-4-ylpyrazol-3-yl)urea;1-[(3-methoxyphenyl)methyl]-3-(1-pyridin-4-ylpyrazol-4-yl)urea
CID 159037303
1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-(methylamino)propan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one;bis(1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(5-methyl-1H-imidazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one);1-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[2-(3-methoxyphenyl)ethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 159194099
CID 161520106
CID 161520106
3-(2-aminopyrimidin-4-yl)-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]-1H-pyrazole-5-carboxamide;N-[2-(3-chlorophenyl)ethyl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide;N-[1-(3-chlorophenyl)-3-hydroxypropan-2-yl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide;N-[2-(dimethylamino)-1-phenylethyl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide;N-[1-(3-fluorophenyl)-2-hydroxyethyl]-1-methyl-3-pyridin-4-ylpyrazole-5-carboxamide;N-[1-(3-fluorophenyl)-2-hydroxyethyl]-1-methyl-5-pyridin-4-ylpyrazole-3-carboxamide;N-[1-(3-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide;1-[(3-methoxyphenyl)methyl]-3-(1-pyridin-4-ylpyrazol-3-yl)urea
CID 161916152
1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1-methyltetrazol-5-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(2H-tetrazol-5-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[1-(4-chloro-3-methoxyphenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[1-(4-fluoro-3-methoxyphenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(3-fluoro-4-methoxyphenyl)methyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(4-methoxyphenyl)methyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one
CID 162130906

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide?
The IUPAC name of (2S)-2-[6-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide (CID 164990697) is (2S)-2-[6-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide.
What is the SMILES notation for (2S)-2-[6-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide?
The canonical SMILES for (2S)-2-[6-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide is COc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3cc(-c4nc(NC5CCOCC5)ncc4Cl)cn3C2=O)c1.COc1cc(F)cc([C@@H](CO)NC(=O)[C@H](C)N2Cc3cc(-c4nc(NC5CCOCC5)ncc4Cl)cn3C2=O)c1.COc1cc(F)cc([C@@H](CO)NC(=O)[C@H](C)N2Cc3cc(-c4nc(Nc5ccnn5C)ncc4Cl)cn3C2=O)c1.
What is the InChIKey of (2S)-2-[6-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide?
The InChIKey is GUUHLCYUMPMHQF-CBWQEHGASA-N. The full InChI is InChI=1S/2C27H30ClFN6O5.C26H26ClFN8O4/c2*1-15(25(37)32-23(14-36)16-7-18(29)10-21(9-16)39-2)34-13-20-8-17(12-35(20)27(34)38)24-22(28)11-30-26(33-24)31-19-3-5-40-6-4-19;1-14(24(38)31-21(13-37)15-6-17(28)9-19(8-15)40-3)35-12-18-7-16(11-36(18)26(35)39)23-20(27)10-29-25(33-23)32-22-4-5-30-34(22)2/h2*7-12,15,19,23,36H,3-6,13-14H2,1-2H3,(H,32,37)(H,30,31,33);4-11,14,21,37H,12-13H2,1-3H3,(H,31,38)(H,29,32,33)/t15-,23+;15-,23-;14-,21+/m010/s1.
What are the key properties of (2S)-2-[6-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide?
(2S)-2-[6-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide has a molecular weight of 1715.05 g/mol, XLogP of 9.96, 27 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide is sourced from PubChem (CID 164990697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).