2-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-(methylamino)ethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-6-[2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one

C73H72Cl2FN19O5 — CID 165039230

IUPAC2-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-(methylamino)ethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-6-[2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one
SMILESCNC[C@H](c1cccc(Cl)c1)N1Cc2cc(-c3nc(Nc4cccn4C)ncc3C)cn2C1=O.Cc1cccc([C@@H](CO)N2Cc3cc(-c4ccnc(Nc5cccn5C)n4)cn3C2=O)c1.Cc1cnc(Nc2cccn2C)nc1-c1cc2n(c1)C(=O)N([C@H](CO)c1ccc(Cl)c(F)c1)C2
InChIInChI=1S/C25H26ClN7O.C24H22ClFN6O2.C24H24N6O2/c1-16-12-28-24(29-22-8-5-9-31(22)3)30-23(16)18-11-20-15-33(25(34)32(20)14-18)21(13-27-2)17-6-4-7-19(26)10-17;1-14-10-27-23(28-21-4-3-7-30(21)2)29-22(14)16-8-17-12-32(24(34)31(17)11-16)20(13-33)15-5-6-18(25)19(26)9-15;1-16-5-3-6-17(11-16)21(15-31)30-14-19-12-18(13-29(19)24(30)32)20-8-9-25-23(26-20)27-22-7-4-10-28(22)2/h4-12,14,21,27H,13,15H2,1-3H3,(H,28,29,30);3-11,20,33H,12-13H2,1-2H3,(H,27,28,29);3-13,21,31H,14-15H2,1-2H3,(H,25,26,27)/t21-;20-;21-/m111/s1
InChIKeyNVZWIQZPQDZZAP-YLDUAFHCSA-N
MW1385.41 g/mol
LogP13.23
Rot. Bonds19

About 2-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-(methylamino)ethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-6-[2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one

2-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-(methylamino)ethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-6-[2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one (PubChem CID 165039230) has the molecular formula C73H72Cl2FN19O5 and a molecular weight of 1385.41 g/mol. Its IUPAC name is 2-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-(methylamino)ethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-6-[2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one.

Molecular Properties

Compound Name2-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-(methylamino)ethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-6-[2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one
PubChem CID165039230
Molecular FormulaC73H72Cl2FN19O5
Molecular Weight1385.41 g/mol
Exact Mass1383.53
IUPAC Name2-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-(methylamino)ethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-6-[2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one
SMILESCNC[C@H](c1cccc(Cl)c1)N1Cc2cc(-c3nc(Nc4cccn4C)ncc3C)cn2C1=O.Cc1cccc([C@@H](CO)N2Cc3cc(-c4ccnc(Nc5cccn5C)n4)cn3C2=O)c1.Cc1cnc(Nc2cccn2C)nc1-c1cc2n(c1)C(=O)N([C@H](CO)c1ccc(Cl)c(F)c1)C2
InChIInChI=1S/C25H26ClN7O.C24H22ClFN6O2.C24H24N6O2/c1-16-12-28-24(29-22-8-5-9-31(22)3)30-23(16)18-11-20-15-33(25(34)32(20)14-18)21(13-27-2)17-6-4-7-19(26)10-17;1-14-10-27-23(28-21-4-3-7-30(21)2)29-22(14)16-8-17-12-32(24(34)31(17)11-16)20(13-33)15-5-6-18(25)19(26)9-15;1-16-5-3-6-17(11-16)21(15-31)30-14-19-12-18(13-29(19)24(30)32)20-8-9-25-23(26-20)27-22-7-4-10-28(22)2/h4-12,14,21,27H,13,15H2,1-3H3,(H,28,29,30);3-11,20,33H,12-13H2,1-2H3,(H,27,28,29);3-13,21,31H,14-15H2,1-2H3,(H,25,26,27)/t21-;20-;21-/m111/s1
InChIKeyNVZWIQZPQDZZAP-YLDUAFHCSA-N
XLogP13.23
TPSA256.43 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds19
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001385.41
LogP ≤ 513.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Analyze 2-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-(methylamino)ethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-6-[2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-(methylamino)ethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-6-[2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one?
The IUPAC name of 2-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-(methylamino)ethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-6-[2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one (CID 165039230) is 2-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-(methylamino)ethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-6-[2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one.
What is the SMILES notation for 2-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-(methylamino)ethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-6-[2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one?
The canonical SMILES for 2-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-(methylamino)ethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-6-[2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one is CNC[C@H](c1cccc(Cl)c1)N1Cc2cc(-c3nc(Nc4cccn4C)ncc3C)cn2C1=O.Cc1cccc([C@@H](CO)N2Cc3cc(-c4ccnc(Nc5cccn5C)n4)cn3C2=O)c1.Cc1cnc(Nc2cccn2C)nc1-c1cc2n(c1)C(=O)N([C@H](CO)c1ccc(Cl)c(F)c1)C2.
What is the InChIKey of 2-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-(methylamino)ethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-6-[2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one?
The InChIKey is NVZWIQZPQDZZAP-YLDUAFHCSA-N. The full InChI is InChI=1S/C25H26ClN7O.C24H22ClFN6O2.C24H24N6O2/c1-16-12-28-24(29-22-8-5-9-31(22)3)30-23(16)18-11-20-15-33(25(34)32(20)14-18)21(13-27-2)17-6-4-7-19(26)10-17;1-14-10-27-23(28-21-4-3-7-30(21)2)29-22(14)16-8-17-12-32(24(34)31(17)11-16)20(13-33)15-5-6-18(25)19(26)9-15;1-16-5-3-6-17(11-16)21(15-31)30-14-19-12-18(13-29(19)24(30)32)20-8-9-25-23(26-20)27-22-7-4-10-28(22)2/h4-12,14,21,27H,13,15H2,1-3H3,(H,28,29,30);3-11,20,33H,12-13H2,1-2H3,(H,27,28,29);3-13,21,31H,14-15H2,1-2H3,(H,25,26,27)/t21-;20-;21-/m111/s1.
What are the key properties of 2-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-(methylamino)ethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-6-[2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one?
2-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-(methylamino)ethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-6-[2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one has a molecular weight of 1385.41 g/mol, XLogP of 13.23, 19 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-(methylamino)ethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-6-[2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one is sourced from PubChem (CID 165039230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).