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

C70H70Cl5FN16O6 — CID 165067333

IUPAC6-[2-[[(2S)-butan-2-yl]amino]-5-chloropyrimidin-4-yl]-2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrolo[1,2-c]imidazol-3-one;6-[5-chloro-2-(cyclohexylamino)pyrimidin-4-yl]-2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one
SMILESCC[C@H](C)Nc1ncc(Cl)c(-c2cc3n(c2)C(=O)N([C@H](CO)c2cccc(Cl)c2)C3)n1.Cc1cnc(Nc2cccn2C)nc1-c1cc2n(c1)C(=O)N([C@H](CO)c1ccc(F)c(Cl)c1)C2.O=C1N([C@H](CO)c2cccc(Cl)c2)Cc2cc(-c3nc(NC4CCCCC4)ncc3Cl)cn21
InChIInChI=1S/C24H25Cl2N5O2.C24H22ClFN6O2.C22H23Cl2N5O2/c25-17-6-4-5-15(9-17)21(14-32)31-13-19-10-16(12-30(19)24(31)33)22-20(26)11-27-23(29-22)28-18-7-2-1-3-8-18;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)15-5-6-19(26)18(25)9-15;1-3-13(2)26-21-25-9-18(24)20(27-21)15-8-17-11-29(22(31)28(17)10-15)19(12-30)14-5-4-6-16(23)7-14/h4-6,9-12,18,21,32H,1-3,7-8,13-14H2,(H,27,28,29);3-11,20,33H,12-13H2,1-2H3,(H,27,28,29);4-10,13,19,30H,3,11-12H2,1-2H3,(H,25,26,27)/t21-;20-;13-,19+/m110/s1
InChIKeySEKZGUXMUHELNU-OFKLYKAZSA-N
MW1427.70 g/mol
LogP15.14
Rot. Bonds19

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

6-[2-[[(2S)-butan-2-yl]amino]-5-chloropyrimidin-4-yl]-2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrolo[1,2-c]imidazol-3-one;6-[5-chloro-2-(cyclohexylamino)pyrimidin-4-yl]-2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one (PubChem CID 165067333) has the molecular formula C70H70Cl5FN16O6 and a molecular weight of 1427.70 g/mol. Its IUPAC name is 6-[2-[[(2S)-butan-2-yl]amino]-5-chloropyrimidin-4-yl]-2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrolo[1,2-c]imidazol-3-one;6-[5-chloro-2-(cyclohexylamino)pyrimidin-4-yl]-2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one.

Molecular Properties

Compound Name6-[2-[[(2S)-butan-2-yl]amino]-5-chloropyrimidin-4-yl]-2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrolo[1,2-c]imidazol-3-one;6-[5-chloro-2-(cyclohexylamino)pyrimidin-4-yl]-2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one
PubChem CID165067333
Molecular FormulaC70H70Cl5FN16O6
Molecular Weight1427.70 g/mol
Exact Mass1424.41
IUPAC Name6-[2-[[(2S)-butan-2-yl]amino]-5-chloropyrimidin-4-yl]-2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrolo[1,2-c]imidazol-3-one;6-[5-chloro-2-(cyclohexylamino)pyrimidin-4-yl]-2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one
SMILESCC[C@H](C)Nc1ncc(Cl)c(-c2cc3n(c2)C(=O)N([C@H](CO)c2cccc(Cl)c2)C3)n1.Cc1cnc(Nc2cccn2C)nc1-c1cc2n(c1)C(=O)N([C@H](CO)c1ccc(F)c(Cl)c1)C2.O=C1N([C@H](CO)c2cccc(Cl)c2)Cc2cc(-c3nc(NC4CCCCC4)ncc3Cl)cn21
InChIInChI=1S/C24H25Cl2N5O2.C24H22ClFN6O2.C22H23Cl2N5O2/c25-17-6-4-5-15(9-17)21(14-32)31-13-19-10-16(12-30(19)24(31)33)22-20(26)11-27-23(29-22)28-18-7-2-1-3-8-18;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)15-5-6-19(26)18(25)9-15;1-3-13(2)26-21-25-9-18(24)20(27-21)15-8-17-11-29(22(31)28(17)10-15)19(12-30)14-5-4-6-16(23)7-14/h4-6,9-12,18,21,32H,1-3,7-8,13-14H2,(H,27,28,29);3-11,20,33H,12-13H2,1-2H3,(H,27,28,29);4-10,13,19,30H,3,11-12H2,1-2H3,(H,25,26,27)/t21-;20-;13-,19+/m110/s1
InChIKeySEKZGUXMUHELNU-OFKLYKAZSA-N
XLogP15.14
TPSA254.77 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001427.70
LogP ≤ 515.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Analyze 6-[2-[[(2S)-butan-2-yl]amino]-5-chloropyrimidin-4-yl]-2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrolo[1,2-c]imidazol-3-one;6-[5-chloro-2-(cyclohexylamino)pyrimidin-4-yl]-2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-6-[5-methyl-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 6-[2-[[(2S)-butan-2-yl]amino]-5-chloropyrimidin-4-yl]-2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrolo[1,2-c]imidazol-3-one;6-[5-chloro-2-(cyclohexylamino)pyrimidin-4-yl]-2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one?
The IUPAC name of 6-[2-[[(2S)-butan-2-yl]amino]-5-chloropyrimidin-4-yl]-2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrolo[1,2-c]imidazol-3-one;6-[5-chloro-2-(cyclohexylamino)pyrimidin-4-yl]-2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one (CID 165067333) is 6-[2-[[(2S)-butan-2-yl]amino]-5-chloropyrimidin-4-yl]-2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrolo[1,2-c]imidazol-3-one;6-[5-chloro-2-(cyclohexylamino)pyrimidin-4-yl]-2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one.
What is the SMILES notation for 6-[2-[[(2S)-butan-2-yl]amino]-5-chloropyrimidin-4-yl]-2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrolo[1,2-c]imidazol-3-one;6-[5-chloro-2-(cyclohexylamino)pyrimidin-4-yl]-2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one?
The canonical SMILES for 6-[2-[[(2S)-butan-2-yl]amino]-5-chloropyrimidin-4-yl]-2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrolo[1,2-c]imidazol-3-one;6-[5-chloro-2-(cyclohexylamino)pyrimidin-4-yl]-2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one is CC[C@H](C)Nc1ncc(Cl)c(-c2cc3n(c2)C(=O)N([C@H](CO)c2cccc(Cl)c2)C3)n1.Cc1cnc(Nc2cccn2C)nc1-c1cc2n(c1)C(=O)N([C@H](CO)c1ccc(F)c(Cl)c1)C2.O=C1N([C@H](CO)c2cccc(Cl)c2)Cc2cc(-c3nc(NC4CCCCC4)ncc3Cl)cn21.
What is the InChIKey of 6-[2-[[(2S)-butan-2-yl]amino]-5-chloropyrimidin-4-yl]-2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrolo[1,2-c]imidazol-3-one;6-[5-chloro-2-(cyclohexylamino)pyrimidin-4-yl]-2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one?
The InChIKey is SEKZGUXMUHELNU-OFKLYKAZSA-N. The full InChI is InChI=1S/C24H25Cl2N5O2.C24H22ClFN6O2.C22H23Cl2N5O2/c25-17-6-4-5-15(9-17)21(14-32)31-13-19-10-16(12-30(19)24(31)33)22-20(26)11-27-23(29-22)28-18-7-2-1-3-8-18;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)15-5-6-19(26)18(25)9-15;1-3-13(2)26-21-25-9-18(24)20(27-21)15-8-17-11-29(22(31)28(17)10-15)19(12-30)14-5-4-6-16(23)7-14/h4-6,9-12,18,21,32H,1-3,7-8,13-14H2,(H,27,28,29);3-11,20,33H,12-13H2,1-2H3,(H,27,28,29);4-10,13,19,30H,3,11-12H2,1-2H3,(H,25,26,27)/t21-;20-;13-,19+/m110/s1.
What are the key properties of 6-[2-[[(2S)-butan-2-yl]amino]-5-chloropyrimidin-4-yl]-2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrolo[1,2-c]imidazol-3-one;6-[5-chloro-2-(cyclohexylamino)pyrimidin-4-yl]-2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one?
6-[2-[[(2S)-butan-2-yl]amino]-5-chloropyrimidin-4-yl]-2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrolo[1,2-c]imidazol-3-one;6-[5-chloro-2-(cyclohexylamino)pyrimidin-4-yl]-2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one has a molecular weight of 1427.70 g/mol, XLogP of 15.14, 19 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[(2S)-butan-2-yl]amino]-5-chloropyrimidin-4-yl]-2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrolo[1,2-c]imidazol-3-one;6-[5-chloro-2-(cyclohexylamino)pyrimidin-4-yl]-2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one is sourced from PubChem (CID 165067333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).