(5S)-1-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4,4-dideuterio-5-propan-2-ylimidazolidin-2-one;(4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1-methylimidazolidin-2-one;(5S)-4,4-dideuterio-3-methyl-1-[2-[[(1S)-1-[1-(4-methylphenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-5-propan-2-ylimidazolidin-2-one;(5S)-4,4-dideuterio-1-[2-[[(1S)-1-[1-(4-methylphenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-5-propan-2-ylimidazolidin-2-one

C87H104Cl2N28O5 — CID 162056618

IUPAC(5S)-1-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4,4-dideuterio-5-propan-2-ylimidazolidin-2-one;(4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1-methylimidazolidin-2-one;(5S)-4,4-dideuterio-3-methyl-1-[2-[[(1S)-1-[1-(4-methylphenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-5-propan-2-ylimidazolidin-2-one;(5S)-4,4-dideuterio-1-[2-[[(1S)-1-[1-(4-methylphenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-5-propan-2-ylimidazolidin-2-one
SMILESC[C@H](Nc1nccc(N2C(=O)N(C)C[C@@H]2[C@@H](C)O)n1)c1cn(-c2ccc(Cl)cc2)cn1.[2H]C1([2H])NC(=O)N(c2ccnc(N[C@@H](C)c3cn(-c4ccc(C)cc4)cn3)n2)[C@H]1C(C)C.[2H]C1([2H])NC(=O)N(c2ccnc(N[C@@H](C)c3cn(-c4ccc(Cl)cc4)cn3)n2)[C@H]1C(C)C.[2H]C1([2H])[C@H](C(C)C)N(c2ccnc(N[C@@H](C)c3cn(-c4ccc(C)cc4)cn3)n2)C(=O)N1C
InChIInChI=1S/C23H29N7O.C22H27N7O.C21H24ClN7O2.C21H24ClN7O/c1-15(2)20-13-28(5)23(31)30(20)21-10-11-24-22(27-21)26-17(4)19-12-29(14-25-19)18-8-6-16(3)7-9-18;1-14(2)19-11-24-22(30)29(19)20-9-10-23-21(27-20)26-16(4)18-12-28(13-25-18)17-7-5-15(3)6-8-17;1-13(17-10-28(12-24-17)16-6-4-15(22)5-7-16)25-20-23-9-8-19(26-20)29-18(14(2)30)11-27(3)21(29)31;1-13(2)18-10-24-21(30)29(18)19-8-9-23-20(27-19)26-14(3)17-11-28(12-25-17)16-6-4-15(22)5-7-16/h6-12,14-15,17,20H,13H2,1-5H3,(H,24,26,27);5-10,12-14,16,19H,11H2,1-4H3,(H,24,30)(H,23,26,27);4-10,12-14,18,30H,11H2,1-3H3,(H,23,25,26);4-9,11-14,18H,10H2,1-3H3,(H,24,30)(H,23,26,27)/t17-,20+;16-,19+;13-,14+,18+;14-,18+/m0000/s1/i13D2;11D2;;10D2
InChIKeyYZGRQLLRCYWZEA-QZMYBKHLSA-N
MW1698.92 g/mol
LogP14.89
Rot. Bonds24

About (5S)-1-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4,4-dideuterio-5-propan-2-ylimidazolidin-2-one;(4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1-methylimidazolidin-2-one;(5S)-4,4-dideuterio-3-methyl-1-[2-[[(1S)-1-[1-(4-methylphenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-5-propan-2-ylimidazolidin-2-one;(5S)-4,4-dideuterio-1-[2-[[(1S)-1-[1-(4-methylphenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-5-propan-2-ylimidazolidin-2-one

(5S)-1-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4,4-dideuterio-5-propan-2-ylimidazolidin-2-one;(4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1-methylimidazolidin-2-one;(5S)-4,4-dideuterio-3-methyl-1-[2-[[(1S)-1-[1-(4-methylphenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-5-propan-2-ylimidazolidin-2-one;(5S)-4,4-dideuterio-1-[2-[[(1S)-1-[1-(4-methylphenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-5-propan-2-ylimidazolidin-2-one (PubChem CID 162056618) has the molecular formula C87H104Cl2N28O5 and a molecular weight of 1698.92 g/mol. Its IUPAC name is (5S)-1-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4,4-dideuterio-5-propan-2-ylimidazolidin-2-one;(4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1-methylimidazolidin-2-one;(5S)-4,4-dideuterio-3-methyl-1-[2-[[(1S)-1-[1-(4-methylphenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-5-propan-2-ylimidazolidin-2-one;(5S)-4,4-dideuterio-1-[2-[[(1S)-1-[1-(4-methylphenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-5-propan-2-ylimidazolidin-2-one.

Molecular Properties

Compound Name(5S)-1-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4,4-dideuterio-5-propan-2-ylimidazolidin-2-one;(4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1-methylimidazolidin-2-one;(5S)-4,4-dideuterio-3-methyl-1-[2-[[(1S)-1-[1-(4-methylphenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-5-propan-2-ylimidazolidin-2-one;(5S)-4,4-dideuterio-1-[2-[[(1S)-1-[1-(4-methylphenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-5-propan-2-ylimidazolidin-2-one
PubChem CID162056618
Molecular FormulaC87H104Cl2N28O5
Molecular Weight1698.92 g/mol
Exact Mass1696.85
IUPAC Name(5S)-1-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4,4-dideuterio-5-propan-2-ylimidazolidin-2-one;(4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1-methylimidazolidin-2-one;(5S)-4,4-dideuterio-3-methyl-1-[2-[[(1S)-1-[1-(4-methylphenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-5-propan-2-ylimidazolidin-2-one;(5S)-4,4-dideuterio-1-[2-[[(1S)-1-[1-(4-methylphenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-5-propan-2-ylimidazolidin-2-one
SMILESC[C@H](Nc1nccc(N2C(=O)N(C)C[C@@H]2[C@@H](C)O)n1)c1cn(-c2ccc(Cl)cc2)cn1.[2H]C1([2H])NC(=O)N(c2ccnc(N[C@@H](C)c3cn(-c4ccc(C)cc4)cn3)n2)[C@H]1C(C)C.[2H]C1([2H])NC(=O)N(c2ccnc(N[C@@H](C)c3cn(-c4ccc(Cl)cc4)cn3)n2)[C@H]1C(C)C.[2H]C1([2H])[C@H](C(C)C)N(c2ccnc(N[C@@H](C)c3cn(-c4ccc(C)cc4)cn3)n2)C(=O)N1C
InChIInChI=1S/C23H29N7O.C22H27N7O.C21H24ClN7O2.C21H24ClN7O/c1-15(2)20-13-28(5)23(31)30(20)21-10-11-24-22(27-21)26-17(4)19-12-29(14-25-19)18-8-6-16(3)7-9-18;1-14(2)19-11-24-22(30)29(19)20-9-10-23-21(27-20)26-16(4)18-12-28(13-25-18)17-7-5-15(3)6-8-17;1-13(17-10-28(12-24-17)16-6-4-15(22)5-7-16)25-20-23-9-8-19(26-20)29-18(14(2)30)11-27(3)21(29)31;1-13(2)18-10-24-21(30)29(18)19-8-9-23-20(27-19)26-14(3)17-11-28(12-25-17)16-6-4-15(22)5-7-16/h6-12,14-15,17,20H,13H2,1-5H3,(H,24,26,27);5-10,12-14,16,19H,11H2,1-4H3,(H,24,30)(H,23,26,27);4-10,12-14,18,30H,11H2,1-3H3,(H,23,25,26);4-9,11-14,18H,10H2,1-3H3,(H,24,30)(H,23,26,27)/t17-,20+;16-,19+;13-,14+,18+;14-,18+/m0000/s1/i13D2;11D2;;10D2
InChIKeyYZGRQLLRCYWZEA-QZMYBKHLSA-N
XLogP14.89
TPSA354.53 Ų
H-Bond Donors7
H-Bond Acceptors25
Rotatable Bonds24
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001698.92
LogP ≤ 514.89
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1025

Analyze (5S)-1-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4,4-dideuterio-5-propan-2-ylimidazolidin-2-one;(4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1-methylimidazolidin-2-one;(5S)-4,4-dideuterio-3-methyl-1-[2-[[(1S)-1-[1-(4-methylphenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-5-propan-2-ylimidazolidin-2-one;(5S)-4,4-dideuterio-1-[2-[[(1S)-1-[1-(4-methylphenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-5-propan-2-ylimidazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4,4-dideuterio-5-propan-2-ylimidazolidin-2-one;(4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1-methylimidazolidin-2-one;(5S)-4,4-dideuterio-3-methyl-1-[2-[[(1S)-1-[1-(4-methylphenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-5-propan-2-ylimidazolidin-2-one;(5S)-4,4-dideuterio-1-[2-[[(1S)-1-[1-(4-methylphenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-5-propan-2-ylimidazolidin-2-one?
The IUPAC name of (5S)-1-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4,4-dideuterio-5-propan-2-ylimidazolidin-2-one;(4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1-methylimidazolidin-2-one;(5S)-4,4-dideuterio-3-methyl-1-[2-[[(1S)-1-[1-(4-methylphenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-5-propan-2-ylimidazolidin-2-one;(5S)-4,4-dideuterio-1-[2-[[(1S)-1-[1-(4-methylphenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-5-propan-2-ylimidazolidin-2-one (CID 162056618) is (5S)-1-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4,4-dideuterio-5-propan-2-ylimidazolidin-2-one;(4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1-methylimidazolidin-2-one;(5S)-4,4-dideuterio-3-methyl-1-[2-[[(1S)-1-[1-(4-methylphenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-5-propan-2-ylimidazolidin-2-one;(5S)-4,4-dideuterio-1-[2-[[(1S)-1-[1-(4-methylphenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-5-propan-2-ylimidazolidin-2-one.
What is the SMILES notation for (5S)-1-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4,4-dideuterio-5-propan-2-ylimidazolidin-2-one;(4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1-methylimidazolidin-2-one;(5S)-4,4-dideuterio-3-methyl-1-[2-[[(1S)-1-[1-(4-methylphenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-5-propan-2-ylimidazolidin-2-one;(5S)-4,4-dideuterio-1-[2-[[(1S)-1-[1-(4-methylphenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-5-propan-2-ylimidazolidin-2-one?
The canonical SMILES for (5S)-1-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4,4-dideuterio-5-propan-2-ylimidazolidin-2-one;(4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1-methylimidazolidin-2-one;(5S)-4,4-dideuterio-3-methyl-1-[2-[[(1S)-1-[1-(4-methylphenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-5-propan-2-ylimidazolidin-2-one;(5S)-4,4-dideuterio-1-[2-[[(1S)-1-[1-(4-methylphenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-5-propan-2-ylimidazolidin-2-one is C[C@H](Nc1nccc(N2C(=O)N(C)C[C@@H]2[C@@H](C)O)n1)c1cn(-c2ccc(Cl)cc2)cn1.[2H]C1([2H])NC(=O)N(c2ccnc(N[C@@H](C)c3cn(-c4ccc(C)cc4)cn3)n2)[C@H]1C(C)C.[2H]C1([2H])NC(=O)N(c2ccnc(N[C@@H](C)c3cn(-c4ccc(Cl)cc4)cn3)n2)[C@H]1C(C)C.[2H]C1([2H])[C@H](C(C)C)N(c2ccnc(N[C@@H](C)c3cn(-c4ccc(C)cc4)cn3)n2)C(=O)N1C.
What is the InChIKey of (5S)-1-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4,4-dideuterio-5-propan-2-ylimidazolidin-2-one;(4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1-methylimidazolidin-2-one;(5S)-4,4-dideuterio-3-methyl-1-[2-[[(1S)-1-[1-(4-methylphenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-5-propan-2-ylimidazolidin-2-one;(5S)-4,4-dideuterio-1-[2-[[(1S)-1-[1-(4-methylphenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-5-propan-2-ylimidazolidin-2-one?
The InChIKey is YZGRQLLRCYWZEA-QZMYBKHLSA-N. The full InChI is InChI=1S/C23H29N7O.C22H27N7O.C21H24ClN7O2.C21H24ClN7O/c1-15(2)20-13-28(5)23(31)30(20)21-10-11-24-22(27-21)26-17(4)19-12-29(14-25-19)18-8-6-16(3)7-9-18;1-14(2)19-11-24-22(30)29(19)20-9-10-23-21(27-20)26-16(4)18-12-28(13-25-18)17-7-5-15(3)6-8-17;1-13(17-10-28(12-24-17)16-6-4-15(22)5-7-16)25-20-23-9-8-19(26-20)29-18(14(2)30)11-27(3)21(29)31;1-13(2)18-10-24-21(30)29(18)19-8-9-23-20(27-19)26-14(3)17-11-28(12-25-17)16-6-4-15(22)5-7-16/h6-12,14-15,17,20H,13H2,1-5H3,(H,24,26,27);5-10,12-14,16,19H,11H2,1-4H3,(H,24,30)(H,23,26,27);4-10,12-14,18,30H,11H2,1-3H3,(H,23,25,26);4-9,11-14,18H,10H2,1-3H3,(H,24,30)(H,23,26,27)/t17-,20+;16-,19+;13-,14+,18+;14-,18+/m0000/s1/i13D2;11D2;;10D2.
What are the key properties of (5S)-1-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4,4-dideuterio-5-propan-2-ylimidazolidin-2-one;(4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1-methylimidazolidin-2-one;(5S)-4,4-dideuterio-3-methyl-1-[2-[[(1S)-1-[1-(4-methylphenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-5-propan-2-ylimidazolidin-2-one;(5S)-4,4-dideuterio-1-[2-[[(1S)-1-[1-(4-methylphenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-5-propan-2-ylimidazolidin-2-one?
(5S)-1-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4,4-dideuterio-5-propan-2-ylimidazolidin-2-one;(4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1-methylimidazolidin-2-one;(5S)-4,4-dideuterio-3-methyl-1-[2-[[(1S)-1-[1-(4-methylphenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-5-propan-2-ylimidazolidin-2-one;(5S)-4,4-dideuterio-1-[2-[[(1S)-1-[1-(4-methylphenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-5-propan-2-ylimidazolidin-2-one has a molecular weight of 1698.92 g/mol, XLogP of 14.89, 24 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4,4-dideuterio-5-propan-2-ylimidazolidin-2-one;(4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1-methylimidazolidin-2-one;(5S)-4,4-dideuterio-3-methyl-1-[2-[[(1S)-1-[1-(4-methylphenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-5-propan-2-ylimidazolidin-2-one;(5S)-4,4-dideuterio-1-[2-[[(1S)-1-[1-(4-methylphenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-5-propan-2-ylimidazolidin-2-one is sourced from PubChem (CID 162056618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).