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

C70H67Cl3N24O7S — CID 165029716

IUPAC2-[(1S)-2-azido-1-(3-chlorophenyl)ethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;[(2S)-2-(3-chlorophenyl)-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]ethyl] methanesulfonate
SMILESCc1cnc(Nc2ccnn2C)nc1-c1cc2n(c1)C(=O)N([C@H](CN=[N+]=[N-])c1cccc(Cl)c1)C2.Cc1cnc(Nc2ccnn2C)nc1-c1cc2n(c1)C(=O)N([C@H](CO)c1cccc(Cl)c1)C2.Cc1cnc(Nc2ccnn2C)nc1-c1cc2n(c1)C(=O)N([C@H](COS(C)(=O)=O)c1cccc(Cl)c1)C2
InChIInChI=1S/C24H24ClN7O4S.C23H21ClN10O.C23H22ClN7O2/c1-15-11-26-23(28-21-7-8-27-30(21)2)29-22(15)17-10-19-13-32(24(33)31(19)12-17)20(14-36-37(3,34)35)16-5-4-6-18(25)9-16;1-14-10-26-22(29-20-6-7-28-32(20)2)30-21(14)16-9-18-13-34(23(35)33(18)12-16)19(11-27-31-25)15-4-3-5-17(24)8-15;1-14-10-25-22(27-20-6-7-26-29(20)2)28-21(14)16-9-18-12-31(23(33)30(18)11-16)19(13-32)15-4-3-5-17(24)8-15/h4-12,20H,13-14H2,1-3H3,(H,26,28,29);3-10,12,19H,11,13H2,1-2H3,(H,26,29,30);3-11,19,32H,12-13H2,1-2H3,(H,25,27,28)/t20-;2*19-/m111/s1
InChIKeyMLMYNLBBQYYVMF-KWNNOCGBSA-N
MW1494.89 g/mol
LogP13.01
Rot. Bonds21

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

2-[(1S)-2-azido-1-(3-chlorophenyl)ethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;[(2S)-2-(3-chlorophenyl)-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]ethyl] methanesulfonate (PubChem CID 165029716) has the molecular formula C70H67Cl3N24O7S and a molecular weight of 1494.89 g/mol. Its IUPAC name is 2-[(1S)-2-azido-1-(3-chlorophenyl)ethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;[(2S)-2-(3-chlorophenyl)-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]ethyl] methanesulfonate.

Molecular Properties

Compound Name2-[(1S)-2-azido-1-(3-chlorophenyl)ethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;[(2S)-2-(3-chlorophenyl)-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]ethyl] methanesulfonate
PubChem CID165029716
Molecular FormulaC70H67Cl3N24O7S
Molecular Weight1494.89 g/mol
Exact Mass1492.44
IUPAC Name2-[(1S)-2-azido-1-(3-chlorophenyl)ethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;[(2S)-2-(3-chlorophenyl)-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]ethyl] methanesulfonate
SMILESCc1cnc(Nc2ccnn2C)nc1-c1cc2n(c1)C(=O)N([C@H](CN=[N+]=[N-])c1cccc(Cl)c1)C2.Cc1cnc(Nc2ccnn2C)nc1-c1cc2n(c1)C(=O)N([C@H](CO)c1cccc(Cl)c1)C2.Cc1cnc(Nc2ccnn2C)nc1-c1cc2n(c1)C(=O)N([C@H](COS(C)(=O)=O)c1cccc(Cl)c1)C2
InChIInChI=1S/C24H24ClN7O4S.C23H21ClN10O.C23H22ClN7O2/c1-15-11-26-23(28-21-7-8-27-30(21)2)29-22(15)17-10-19-13-32(24(33)31(19)12-17)20(14-36-37(3,34)35)16-5-4-6-18(25)9-16;1-14-10-26-22(29-20-6-7-28-32(20)2)30-21(14)16-9-18-13-34(23(35)33(18)12-16)19(11-27-31-25)15-4-3-5-17(24)8-15;1-14-10-25-22(27-20-6-7-26-29(20)2)28-21(14)16-9-18-12-31(23(33)30(18)11-16)19(13-32)15-4-3-5-17(24)8-15/h4-12,20H,13-14H2,1-3H3,(H,26,28,29);3-10,12,19H,11,13H2,1-2H3,(H,26,29,30);3-11,19,32H,12-13H2,1-2H3,(H,25,27,28)/t20-;2*19-/m111/s1
InChIKeyMLMYNLBBQYYVMF-KWNNOCGBSA-N
XLogP13.01
TPSA354.97 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds21
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001494.89
LogP ≤ 513.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-[(1S)-2-azido-1-(3-chlorophenyl)ethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;[(2S)-2-(3-chlorophenyl)-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]ethyl] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-azido-1-(3-chlorophenyl)ethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;[(2S)-2-(3-chlorophenyl)-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]ethyl] methanesulfonate?
The IUPAC name of 2-[(1S)-2-azido-1-(3-chlorophenyl)ethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;[(2S)-2-(3-chlorophenyl)-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]ethyl] methanesulfonate (CID 165029716) is 2-[(1S)-2-azido-1-(3-chlorophenyl)ethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;[(2S)-2-(3-chlorophenyl)-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]ethyl] methanesulfonate.
What is the SMILES notation for 2-[(1S)-2-azido-1-(3-chlorophenyl)ethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;[(2S)-2-(3-chlorophenyl)-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]ethyl] methanesulfonate?
The canonical SMILES for 2-[(1S)-2-azido-1-(3-chlorophenyl)ethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;[(2S)-2-(3-chlorophenyl)-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]ethyl] methanesulfonate is Cc1cnc(Nc2ccnn2C)nc1-c1cc2n(c1)C(=O)N([C@H](CN=[N+]=[N-])c1cccc(Cl)c1)C2.Cc1cnc(Nc2ccnn2C)nc1-c1cc2n(c1)C(=O)N([C@H](CO)c1cccc(Cl)c1)C2.Cc1cnc(Nc2ccnn2C)nc1-c1cc2n(c1)C(=O)N([C@H](COS(C)(=O)=O)c1cccc(Cl)c1)C2.
What is the InChIKey of 2-[(1S)-2-azido-1-(3-chlorophenyl)ethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;[(2S)-2-(3-chlorophenyl)-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]ethyl] methanesulfonate?
The InChIKey is MLMYNLBBQYYVMF-KWNNOCGBSA-N. The full InChI is InChI=1S/C24H24ClN7O4S.C23H21ClN10O.C23H22ClN7O2/c1-15-11-26-23(28-21-7-8-27-30(21)2)29-22(15)17-10-19-13-32(24(33)31(19)12-17)20(14-36-37(3,34)35)16-5-4-6-18(25)9-16;1-14-10-26-22(29-20-6-7-28-32(20)2)30-21(14)16-9-18-13-34(23(35)33(18)12-16)19(11-27-31-25)15-4-3-5-17(24)8-15;1-14-10-25-22(27-20-6-7-26-29(20)2)28-21(14)16-9-18-12-31(23(33)30(18)11-16)19(13-32)15-4-3-5-17(24)8-15/h4-12,20H,13-14H2,1-3H3,(H,26,28,29);3-10,12,19H,11,13H2,1-2H3,(H,26,29,30);3-11,19,32H,12-13H2,1-2H3,(H,25,27,28)/t20-;2*19-/m111/s1.
What are the key properties of 2-[(1S)-2-azido-1-(3-chlorophenyl)ethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;[(2S)-2-(3-chlorophenyl)-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]ethyl] methanesulfonate?
2-[(1S)-2-azido-1-(3-chlorophenyl)ethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;[(2S)-2-(3-chlorophenyl)-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]ethyl] methanesulfonate has a molecular weight of 1494.89 g/mol, XLogP of 13.01, 21 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-azido-1-(3-chlorophenyl)ethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;[(2S)-2-(3-chlorophenyl)-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]ethyl] methanesulfonate is sourced from PubChem (CID 165029716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).