2-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-6-[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-[5-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(3,4-difluorophenyl)methyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one

C68H64Cl2F3N17O5 — CID 164955193

IUPAC2-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-6-[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-[5-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(3,4-difluorophenyl)methyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one
SMILESCc1cnc(NC(C)C)nc1-c1cc2n(c1)C(=O)N([C@H](CO)c1cccc(Cl)c1)C2.Cc1cnc(Nc2cccn2C)nc1-c1cc2n(c1)C(=O)N(Cc1ccc(F)c(F)c1)C2.Cn1cccc1Nc1nccc(-c2cc3n(c2)C(=O)N([C@H](CO)c2ccc(F)c(Cl)c2)C3)n1
InChIInChI=1S/C23H20ClFN6O2.C23H20F2N6O.C22H24ClN5O2/c1-29-8-2-3-21(29)28-22-26-7-6-19(27-22)15-9-16-12-31(23(33)30(16)11-15)20(13-32)14-4-5-18(25)17(24)10-14;1-14-10-26-22(27-20-4-3-7-29(20)2)28-21(14)16-9-17-13-30(23(32)31(17)12-16)11-15-5-6-18(24)19(25)8-15;1-13(2)25-21-24-9-14(3)20(26-21)16-8-18-11-28(22(30)27(18)10-16)19(12-29)15-5-4-6-17(23)7-15/h2-11,20,32H,12-13H2,1H3,(H,26,27,28);3-10,12H,11,13H2,1-2H3,(H,26,27,28);4-10,13,19,29H,11-12H2,1-3H3,(H,24,25,26)/t20-;;19-/m1.1/s1
InChIKeyBBPLOPBPCMWIME-SKTNNPBZSA-N
MW1327.27 g/mol
LogP13.18
Rot. Bonds17

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

2-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-6-[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-[5-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(3,4-difluorophenyl)methyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one (PubChem CID 164955193) has the molecular formula C68H64Cl2F3N17O5 and a molecular weight of 1327.27 g/mol. Its IUPAC name is 2-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-6-[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-[5-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(3,4-difluorophenyl)methyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one.

Molecular Properties

Compound Name2-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-6-[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-[5-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(3,4-difluorophenyl)methyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one
PubChem CID164955193
Molecular FormulaC68H64Cl2F3N17O5
Molecular Weight1327.27 g/mol
Exact Mass1325.46
IUPAC Name2-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-6-[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-[5-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(3,4-difluorophenyl)methyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one
SMILESCc1cnc(NC(C)C)nc1-c1cc2n(c1)C(=O)N([C@H](CO)c1cccc(Cl)c1)C2.Cc1cnc(Nc2cccn2C)nc1-c1cc2n(c1)C(=O)N(Cc1ccc(F)c(F)c1)C2.Cn1cccc1Nc1nccc(-c2cc3n(c2)C(=O)N([C@H](CO)c2ccc(F)c(Cl)c2)C3)n1
InChIInChI=1S/C23H20ClFN6O2.C23H20F2N6O.C22H24ClN5O2/c1-29-8-2-3-21(29)28-22-26-7-6-19(27-22)15-9-16-12-31(23(33)30(16)11-15)20(13-32)14-4-5-18(25)17(24)10-14;1-14-10-26-22(27-20-4-3-7-29(20)2)28-21(14)16-9-17-13-30(23(32)31(17)12-16)11-15-5-6-18(24)19(25)8-15;1-13(2)25-21-24-9-14(3)20(26-21)16-8-18-11-28(22(30)27(18)10-16)19(12-29)15-5-4-6-17(23)7-15/h2-11,20,32H,12-13H2,1H3,(H,26,27,28);3-10,12H,11,13H2,1-2H3,(H,26,27,28);4-10,13,19,29H,11-12H2,1-3H3,(H,24,25,26)/t20-;;19-/m1.1/s1
InChIKeyBBPLOPBPCMWIME-SKTNNPBZSA-N
XLogP13.18
TPSA239.47 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001327.27
LogP ≤ 513.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Analyze 2-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-6-[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-[5-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(3,4-difluorophenyl)methyl]-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 2-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-6-[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-[5-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(3,4-difluorophenyl)methyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one?
The IUPAC name of 2-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-6-[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-[5-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(3,4-difluorophenyl)methyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one (CID 164955193) is 2-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-6-[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-[5-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(3,4-difluorophenyl)methyl]-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 2-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-6-[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-[5-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(3,4-difluorophenyl)methyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one?
The canonical SMILES for 2-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-6-[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-[5-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(3,4-difluorophenyl)methyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one is Cc1cnc(NC(C)C)nc1-c1cc2n(c1)C(=O)N([C@H](CO)c1cccc(Cl)c1)C2.Cc1cnc(Nc2cccn2C)nc1-c1cc2n(c1)C(=O)N(Cc1ccc(F)c(F)c1)C2.Cn1cccc1Nc1nccc(-c2cc3n(c2)C(=O)N([C@H](CO)c2ccc(F)c(Cl)c2)C3)n1.
What is the InChIKey of 2-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-6-[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-[5-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(3,4-difluorophenyl)methyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one?
The InChIKey is BBPLOPBPCMWIME-SKTNNPBZSA-N. The full InChI is InChI=1S/C23H20ClFN6O2.C23H20F2N6O.C22H24ClN5O2/c1-29-8-2-3-21(29)28-22-26-7-6-19(27-22)15-9-16-12-31(23(33)30(16)11-15)20(13-32)14-4-5-18(25)17(24)10-14;1-14-10-26-22(27-20-4-3-7-29(20)2)28-21(14)16-9-17-13-30(23(32)31(17)12-16)11-15-5-6-18(24)19(25)8-15;1-13(2)25-21-24-9-14(3)20(26-21)16-8-18-11-28(22(30)27(18)10-16)19(12-29)15-5-4-6-17(23)7-15/h2-11,20,32H,12-13H2,1H3,(H,26,27,28);3-10,12H,11,13H2,1-2H3,(H,26,27,28);4-10,13,19,29H,11-12H2,1-3H3,(H,24,25,26)/t20-;;19-/m1.1/s1.
What are the key properties of 2-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-6-[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-[5-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(3,4-difluorophenyl)methyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one?
2-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-6-[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-[5-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(3,4-difluorophenyl)methyl]-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 1327.27 g/mol, XLogP of 13.18, 17 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-6-[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-[5-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(3,4-difluorophenyl)methyl]-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 164955193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).