(4S)-3-[2-[[(1S)-1-[1-(4-chloro-3-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(4-cyclopropylphenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one;(4S)-3-[2-[[1-[1-(3-cyclopropylphenyl)-1,2,4-triazol-3-yl]cyclopropyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(3,4-dichlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one

C94H111Cl3FN29O4 — CID 158587139

IUPAC(4S)-3-[2-[[(1S)-1-[1-(4-chloro-3-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(4-cyclopropylphenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one;(4S)-3-[2-[[1-[1-(3-cyclopropylphenyl)-1,2,4-triazol-3-yl]cyclopropyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(3,4-dichlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one
SMILESCC(C)[C@H]1CN(C)C(=O)N1c1ccnc(NC2(c3ncn(-c4cccc(C5CC5)c4)n3)CC2)n1.CC(C)[C@H]1CN(C)C(=O)N1c1ccnc(N[C@@H](C)c2cn(-c3ccc(C4CC4)cc3)cn2)n1.CC(C)[C@H]1CN(C)C(=O)N1c1ccnc(N[C@@H](C)c2cn(-c3ccc(Cl)c(Cl)c3)cn2)n1.CC(C)[C@H]1CN(C)C(=O)N1c1ccnc(N[C@@H](C)c2cn(-c3ccc(Cl)c(F)c3)cn2)n1
InChIInChI=1S/C25H30N8O.C25H31N7O.C22H25Cl2N7O.C22H25ClFN7O/c1-16(2)20-14-31(3)24(34)33(20)21-9-12-26-23(28-21)29-25(10-11-25)22-27-15-32(30-22)19-6-4-5-18(13-19)17-7-8-17;1-16(2)22-14-30(4)25(33)32(22)23-11-12-26-24(29-23)28-17(3)21-13-31(15-27-21)20-9-7-19(8-10-20)18-5-6-18;2*1-13(2)19-11-29(4)22(32)31(19)20-7-8-25-21(28-20)27-14(3)18-10-30(12-26-18)15-5-6-16(23)17(24)9-15/h4-6,9,12-13,15-17,20H,7-8,10-11,14H2,1-3H3,(H,26,28,29);7-13,15-18,22H,5-6,14H2,1-4H3,(H,26,28,29);2*5-10,12-14,19H,11H2,1-4H3,(H,25,27,28)/t20-;17-,22+;2*14-,19+/m1000/s1
InChIKeyHTYVGRVNGIJTAR-DHXPKBFPSA-N
MW1836.48 g/mol
LogP18.10
Rot. Bonds26

About (4S)-3-[2-[[(1S)-1-[1-(4-chloro-3-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(4-cyclopropylphenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one;(4S)-3-[2-[[1-[1-(3-cyclopropylphenyl)-1,2,4-triazol-3-yl]cyclopropyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(3,4-dichlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one

(4S)-3-[2-[[(1S)-1-[1-(4-chloro-3-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(4-cyclopropylphenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one;(4S)-3-[2-[[1-[1-(3-cyclopropylphenyl)-1,2,4-triazol-3-yl]cyclopropyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(3,4-dichlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one (PubChem CID 158587139) has the molecular formula C94H111Cl3FN29O4 and a molecular weight of 1836.48 g/mol. Its IUPAC name is (4S)-3-[2-[[(1S)-1-[1-(4-chloro-3-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(4-cyclopropylphenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one;(4S)-3-[2-[[1-[1-(3-cyclopropylphenyl)-1,2,4-triazol-3-yl]cyclopropyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(3,4-dichlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[2-[[(1S)-1-[1-(4-chloro-3-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(4-cyclopropylphenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one;(4S)-3-[2-[[1-[1-(3-cyclopropylphenyl)-1,2,4-triazol-3-yl]cyclopropyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(3,4-dichlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one
PubChem CID158587139
Molecular FormulaC94H111Cl3FN29O4
Molecular Weight1836.48 g/mol
Exact Mass1833.84
IUPAC Name(4S)-3-[2-[[(1S)-1-[1-(4-chloro-3-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(4-cyclopropylphenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one;(4S)-3-[2-[[1-[1-(3-cyclopropylphenyl)-1,2,4-triazol-3-yl]cyclopropyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(3,4-dichlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one
SMILESCC(C)[C@H]1CN(C)C(=O)N1c1ccnc(NC2(c3ncn(-c4cccc(C5CC5)c4)n3)CC2)n1.CC(C)[C@H]1CN(C)C(=O)N1c1ccnc(N[C@@H](C)c2cn(-c3ccc(C4CC4)cc3)cn2)n1.CC(C)[C@H]1CN(C)C(=O)N1c1ccnc(N[C@@H](C)c2cn(-c3ccc(Cl)c(Cl)c3)cn2)n1.CC(C)[C@H]1CN(C)C(=O)N1c1ccnc(N[C@@H](C)c2cn(-c3ccc(Cl)c(F)c3)cn2)n1
InChIInChI=1S/C25H30N8O.C25H31N7O.C22H25Cl2N7O.C22H25ClFN7O/c1-16(2)20-14-31(3)24(34)33(20)21-9-12-26-23(28-21)29-25(10-11-25)22-27-15-32(30-22)19-6-4-5-18(13-19)17-7-8-17;1-16(2)22-14-30(4)25(33)32(22)23-11-12-26-24(29-23)28-17(3)21-13-31(15-27-21)20-9-7-19(8-10-20)18-5-6-18;2*1-13(2)19-11-29(4)22(32)31(19)20-7-8-25-21(28-20)27-14(3)18-10-30(12-26-18)15-5-6-16(23)17(24)9-15/h4-6,9,12-13,15-17,20H,7-8,10-11,14H2,1-3H3,(H,26,28,29);7-13,15-18,22H,5-6,14H2,1-4H3,(H,26,28,29);2*5-10,12-14,19H,11H2,1-4H3,(H,25,27,28)/t20-;17-,22+;2*14-,19+/m1000/s1
InChIKeyHTYVGRVNGIJTAR-DHXPKBFPSA-N
XLogP18.10
TPSA329.61 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds26
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001836.48
LogP ≤ 518.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

Analyze (4S)-3-[2-[[(1S)-1-[1-(4-chloro-3-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(4-cyclopropylphenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one;(4S)-3-[2-[[1-[1-(3-cyclopropylphenyl)-1,2,4-triazol-3-yl]cyclopropyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(3,4-dichlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[[(1S)-1-[1-(4-chloro-3-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(4-cyclopropylphenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one;(4S)-3-[2-[[1-[1-(3-cyclopropylphenyl)-1,2,4-triazol-3-yl]cyclopropyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(3,4-dichlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one?
The IUPAC name of (4S)-3-[2-[[(1S)-1-[1-(4-chloro-3-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(4-cyclopropylphenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one;(4S)-3-[2-[[1-[1-(3-cyclopropylphenyl)-1,2,4-triazol-3-yl]cyclopropyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(3,4-dichlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one (CID 158587139) is (4S)-3-[2-[[(1S)-1-[1-(4-chloro-3-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(4-cyclopropylphenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one;(4S)-3-[2-[[1-[1-(3-cyclopropylphenyl)-1,2,4-triazol-3-yl]cyclopropyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(3,4-dichlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one.
What is the SMILES notation for (4S)-3-[2-[[(1S)-1-[1-(4-chloro-3-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(4-cyclopropylphenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one;(4S)-3-[2-[[1-[1-(3-cyclopropylphenyl)-1,2,4-triazol-3-yl]cyclopropyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(3,4-dichlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one?
The canonical SMILES for (4S)-3-[2-[[(1S)-1-[1-(4-chloro-3-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(4-cyclopropylphenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one;(4S)-3-[2-[[1-[1-(3-cyclopropylphenyl)-1,2,4-triazol-3-yl]cyclopropyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(3,4-dichlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one is CC(C)[C@H]1CN(C)C(=O)N1c1ccnc(NC2(c3ncn(-c4cccc(C5CC5)c4)n3)CC2)n1.CC(C)[C@H]1CN(C)C(=O)N1c1ccnc(N[C@@H](C)c2cn(-c3ccc(C4CC4)cc3)cn2)n1.CC(C)[C@H]1CN(C)C(=O)N1c1ccnc(N[C@@H](C)c2cn(-c3ccc(Cl)c(Cl)c3)cn2)n1.CC(C)[C@H]1CN(C)C(=O)N1c1ccnc(N[C@@H](C)c2cn(-c3ccc(Cl)c(F)c3)cn2)n1.
What is the InChIKey of (4S)-3-[2-[[(1S)-1-[1-(4-chloro-3-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(4-cyclopropylphenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one;(4S)-3-[2-[[1-[1-(3-cyclopropylphenyl)-1,2,4-triazol-3-yl]cyclopropyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(3,4-dichlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one?
The InChIKey is HTYVGRVNGIJTAR-DHXPKBFPSA-N. The full InChI is InChI=1S/C25H30N8O.C25H31N7O.C22H25Cl2N7O.C22H25ClFN7O/c1-16(2)20-14-31(3)24(34)33(20)21-9-12-26-23(28-21)29-25(10-11-25)22-27-15-32(30-22)19-6-4-5-18(13-19)17-7-8-17;1-16(2)22-14-30(4)25(33)32(22)23-11-12-26-24(29-23)28-17(3)21-13-31(15-27-21)20-9-7-19(8-10-20)18-5-6-18;2*1-13(2)19-11-29(4)22(32)31(19)20-7-8-25-21(28-20)27-14(3)18-10-30(12-26-18)15-5-6-16(23)17(24)9-15/h4-6,9,12-13,15-17,20H,7-8,10-11,14H2,1-3H3,(H,26,28,29);7-13,15-18,22H,5-6,14H2,1-4H3,(H,26,28,29);2*5-10,12-14,19H,11H2,1-4H3,(H,25,27,28)/t20-;17-,22+;2*14-,19+/m1000/s1.
What are the key properties of (4S)-3-[2-[[(1S)-1-[1-(4-chloro-3-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(4-cyclopropylphenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one;(4S)-3-[2-[[1-[1-(3-cyclopropylphenyl)-1,2,4-triazol-3-yl]cyclopropyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(3,4-dichlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one?
(4S)-3-[2-[[(1S)-1-[1-(4-chloro-3-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(4-cyclopropylphenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one;(4S)-3-[2-[[1-[1-(3-cyclopropylphenyl)-1,2,4-triazol-3-yl]cyclopropyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(3,4-dichlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one has a molecular weight of 1836.48 g/mol, XLogP of 18.10, 26 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2-[[(1S)-1-[1-(4-chloro-3-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(4-cyclopropylphenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one;(4S)-3-[2-[[1-[1-(3-cyclopropylphenyl)-1,2,4-triazol-3-yl]cyclopropyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(3,4-dichlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one is sourced from PubChem (CID 158587139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).