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

C71H68Cl3N19O4 — CID 165039795

IUPAC2-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1R)-1-(3-chlorophenyl)ethyl]-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-hydroxyethyl]-6-[2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one
SMILESCc1cnc(Nc2cccn2C)nc1-c1cc2n(c1)C(=O)N([C@H](C)c1cccc(Cl)c1)C2.Cc1cnc(Nc2cccn2C)nc1-c1cc2n(c1)C(=O)N([C@H](CN)c1cccc(Cl)c1)C2.Cn1cccc1Nc1nccc(-c2cc3n(c2)C(=O)N([C@H](CO)c2cccc(Cl)c2)C3)n1
InChIInChI=1S/C24H24ClN7O.C24H23ClN6O.C23H21ClN6O2/c1-15-12-27-23(28-21-7-4-8-30(21)2)29-22(15)17-10-19-14-32(24(33)31(19)13-17)20(11-26)16-5-3-6-18(25)9-16;1-15-12-26-23(27-21-8-5-9-29(21)3)28-22(15)18-11-20-14-30(24(32)31(20)13-18)16(2)17-6-4-7-19(25)10-17;1-28-9-3-6-21(28)27-22-25-8-7-19(26-22)16-11-18-13-30(23(32)29(18)12-16)20(14-31)15-4-2-5-17(24)10-15/h3-10,12-13,20H,11,14,26H2,1-2H3,(H,27,28,29);4-13,16H,14H2,1-3H3,(H,26,27,28);2-12,20,31H,13-14H2,1H3,(H,25,26,27)/t20-;16-;20-/m111/s1
InChIKeyNYBKPBZITSTQRA-DOWDMPCKSA-N
MW1357.81 g/mol
LogP14.20
Rot. Bonds17

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

2-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1R)-1-(3-chlorophenyl)ethyl]-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-hydroxyethyl]-6-[2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one (PubChem CID 165039795) has the molecular formula C71H68Cl3N19O4 and a molecular weight of 1357.81 g/mol. Its IUPAC name is 2-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1R)-1-(3-chlorophenyl)ethyl]-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-hydroxyethyl]-6-[2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one.

Molecular Properties

Compound Name2-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1R)-1-(3-chlorophenyl)ethyl]-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-hydroxyethyl]-6-[2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one
PubChem CID165039795
Molecular FormulaC71H68Cl3N19O4
Molecular Weight1357.81 g/mol
Exact Mass1355.48
IUPAC Name2-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1R)-1-(3-chlorophenyl)ethyl]-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-hydroxyethyl]-6-[2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one
SMILESCc1cnc(Nc2cccn2C)nc1-c1cc2n(c1)C(=O)N([C@H](C)c1cccc(Cl)c1)C2.Cc1cnc(Nc2cccn2C)nc1-c1cc2n(c1)C(=O)N([C@H](CN)c1cccc(Cl)c1)C2.Cn1cccc1Nc1nccc(-c2cc3n(c2)C(=O)N([C@H](CO)c2cccc(Cl)c2)C3)n1
InChIInChI=1S/C24H24ClN7O.C24H23ClN6O.C23H21ClN6O2/c1-15-12-27-23(28-21-7-4-8-30(21)2)29-22(15)17-10-19-14-32(24(33)31(19)13-17)20(11-26)16-5-3-6-18(25)9-16;1-15-12-26-23(27-21-8-5-9-29(21)3)28-22(15)18-11-20-14-30(24(32)31(20)13-18)16(2)17-6-4-7-19(25)10-17;1-28-9-3-6-21(28)27-22-25-8-7-19(26-22)16-11-18-13-30(23(32)29(18)12-16)20(14-31)15-4-2-5-17(24)10-15/h3-10,12-13,20H,11,14,26H2,1-2H3,(H,27,28,29);4-13,16H,14H2,1-3H3,(H,26,27,28);2-12,20,31H,13-14H2,1H3,(H,25,26,27)/t20-;16-;20-/m111/s1
InChIKeyNYBKPBZITSTQRA-DOWDMPCKSA-N
XLogP14.20
TPSA250.19 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds17
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001357.81
LogP ≤ 514.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Analyze 2-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1R)-1-(3-chlorophenyl)ethyl]-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-hydroxyethyl]-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)-2-amino-1-(3-chlorophenyl)ethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1R)-1-(3-chlorophenyl)ethyl]-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-hydroxyethyl]-6-[2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one?
The IUPAC name of 2-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1R)-1-(3-chlorophenyl)ethyl]-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-hydroxyethyl]-6-[2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one (CID 165039795) is 2-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1R)-1-(3-chlorophenyl)ethyl]-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-hydroxyethyl]-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)-2-amino-1-(3-chlorophenyl)ethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1R)-1-(3-chlorophenyl)ethyl]-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-hydroxyethyl]-6-[2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one?
The canonical SMILES for 2-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1R)-1-(3-chlorophenyl)ethyl]-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-hydroxyethyl]-6-[2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one is Cc1cnc(Nc2cccn2C)nc1-c1cc2n(c1)C(=O)N([C@H](C)c1cccc(Cl)c1)C2.Cc1cnc(Nc2cccn2C)nc1-c1cc2n(c1)C(=O)N([C@H](CN)c1cccc(Cl)c1)C2.Cn1cccc1Nc1nccc(-c2cc3n(c2)C(=O)N([C@H](CO)c2cccc(Cl)c2)C3)n1.
What is the InChIKey of 2-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1R)-1-(3-chlorophenyl)ethyl]-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-hydroxyethyl]-6-[2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one?
The InChIKey is NYBKPBZITSTQRA-DOWDMPCKSA-N. The full InChI is InChI=1S/C24H24ClN7O.C24H23ClN6O.C23H21ClN6O2/c1-15-12-27-23(28-21-7-4-8-30(21)2)29-22(15)17-10-19-14-32(24(33)31(19)13-17)20(11-26)16-5-3-6-18(25)9-16;1-15-12-26-23(27-21-8-5-9-29(21)3)28-22(15)18-11-20-14-30(24(32)31(20)13-18)16(2)17-6-4-7-19(25)10-17;1-28-9-3-6-21(28)27-22-25-8-7-19(26-22)16-11-18-13-30(23(32)29(18)12-16)20(14-31)15-4-2-5-17(24)10-15/h3-10,12-13,20H,11,14,26H2,1-2H3,(H,27,28,29);4-13,16H,14H2,1-3H3,(H,26,27,28);2-12,20,31H,13-14H2,1H3,(H,25,26,27)/t20-;16-;20-/m111/s1.
What are the key properties of 2-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1R)-1-(3-chlorophenyl)ethyl]-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-hydroxyethyl]-6-[2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one?
2-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1R)-1-(3-chlorophenyl)ethyl]-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-hydroxyethyl]-6-[2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one has a molecular weight of 1357.81 g/mol, XLogP of 14.20, 17 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1R)-1-(3-chlorophenyl)ethyl]-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-hydroxyethyl]-6-[2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one is sourced from PubChem (CID 165039795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).