6-[2-[[(2R)-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-[(3-hydroxy-4-methylcyclopentyl)amino]pyrimidin-4-yl]-2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-c]pyrimidin-1-one

C71H73Cl5N16O7 — CID 164987538

About 6-[2-[[(2R)-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-[(3-hydroxy-4-methylcyclopentyl)amino]pyrimidin-4-yl]-2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-c]pyrimidin-1-one

6-[2-[[(2R)-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-[(3-hydroxy-4-methylcyclopentyl)amino]pyrimidin-4-yl]-2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-c]pyrimidin-1-one (PubChem CID 164987538) has the molecular formula C71H73Cl5N16O7 and a molecular weight of 1439.73 g/mol. Its IUPAC name is 6-[2-[[(2R)-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-[(3-hydroxy-4-methylcyclopentyl)amino]pyrimidin-4-yl]-2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-c]pyrimidin-1-one.

Molecular Properties

• Compound Name: 6-[2-[[(2R)-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-[(3-hydroxy-4-methylcyclopentyl)amino]pyrimidin-4-yl]-2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-c]pyrimidin-1-one
• PubChem CID: 164987538
• Molecular Formula: C71H73Cl5N16O7
• Molecular Weight: 1439.73 g/mol
• Exact Mass: 1436.43
• IUPAC Name: 6-[2-[[(2R)-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-[(3-hydroxy-4-methylcyclopentyl)amino]pyrimidin-4-yl]-2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-c]pyrimidin-1-one
• SMILES: CC1CC(Nc2ncc(Cl)c(-c3cc4n(c3)C(=O)N([C@H](CO)c3cccc(Cl)c3)C4)n2)CC1O.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)c1cccc(Cl)c1)CC2
• InChI: InChI=1S/C25H25ClN6O2.C24H25Cl2N5O3.C22H23Cl2N5O2/c1-16-13-27-24(28-22-7-4-9-30(22)2)29-23(16)18-12-20-8-10-31(25(34)32(20)14-18)21(15-33)17-5-3-6-19(26)11-17;1-13-5-17(8-21(13)33)28-23-27-9-19(26)22(29-23)15-7-18-11-31(24(34)30(18)10-15)20(12-32)14-3-2-4-16(25)6-14;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/h3-7,9,11-14,21,33H,8,10,15H2,1-2H3,(H,27,28,29);2-4,6-7,9-10,13,17,20-21,32-33H,5,8,11-12H2,1H3,(H,27,28,29);4-10,13,19,30H,3,11-12H2,1-2H3,(H,25,26,27)/t21-;13?,17?,20-,21?;13-,19-/m111/s1
• InChIKey: GJKKEYHSUYSFCB-VSJLUVQXSA-N
• XLogP: 13.87
• TPSA: 275.00 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1439.73
LogP ≤ 5	13.87
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[(2R)-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-[(3-hydroxy-4-methylcyclopentyl)amino]pyrimidin-4-yl]-2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-c]pyrimidin-1-one?

The IUPAC name of 6-[2-[[(2R)-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-[(3-hydroxy-4-methylcyclopentyl)amino]pyrimidin-4-yl]-2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-c]pyrimidin-1-one (CID 164987538) is 6-[2-[[(2R)-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-[(3-hydroxy-4-methylcyclopentyl)amino]pyrimidin-4-yl]-2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-c]pyrimidin-1-one.

What is the SMILES notation for 6-[2-[[(2R)-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-[(3-hydroxy-4-methylcyclopentyl)amino]pyrimidin-4-yl]-2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-c]pyrimidin-1-one?

The canonical SMILES for 6-[2-[[(2R)-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-[(3-hydroxy-4-methylcyclopentyl)amino]pyrimidin-4-yl]-2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-c]pyrimidin-1-one is CC1CC(Nc2ncc(Cl)c(-c3cc4n(c3)C(=O)N([C@H](CO)c3cccc(Cl)c3)C4)n2)CC1O.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)c1cccc(Cl)c1)CC2.

What is the InChIKey of 6-[2-[[(2R)-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-[(3-hydroxy-4-methylcyclopentyl)amino]pyrimidin-4-yl]-2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-c]pyrimidin-1-one?

The InChIKey is GJKKEYHSUYSFCB-VSJLUVQXSA-N. The full InChI is InChI=1S/C25H25ClN6O2.C24H25Cl2N5O3.C22H23Cl2N5O2/c1-16-13-27-24(28-22-7-4-9-30(22)2)29-23(16)18-12-20-8-10-31(25(34)32(20)14-18)21(15-33)17-5-3-6-19(26)11-17;1-13-5-17(8-21(13)33)28-23-27-9-19(26)22(29-23)15-7-18-11-31(24(34)30(18)10-15)20(12-32)14-3-2-4-16(25)6-14;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/h3-7,9,11-14,21,33H,8,10,15H2,1-2H3,(H,27,28,29);2-4,6-7,9-10,13,17,20-21,32-33H,5,8,11-12H2,1H3,(H,27,28,29);4-10,13,19,30H,3,11-12H2,1-2H3,(H,25,26,27)/t21-;13?,17?,20-,21?;13-,19-/m111/s1.

What are the key properties of 6-[2-[[(2R)-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-[(3-hydroxy-4-methylcyclopentyl)amino]pyrimidin-4-yl]-2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-c]pyrimidin-1-one?

6-[2-[[(2R)-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-[(3-hydroxy-4-methylcyclopentyl)amino]pyrimidin-4-yl]-2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-c]pyrimidin-1-one has a molecular weight of 1439.73 g/mol, XLogP of 13.87, 19 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[[(2R)-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-[(3-hydroxy-4-methylcyclopentyl)amino]pyrimidin-4-yl]-2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-c]pyrimidin-1-one is sourced from PubChem (CID 164987538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).