(4S)-3-[2-[[1-[1-(3-chloro-5-fluorophenyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one

C23H25ClFN7O — CID 130469629

IUPAC(4S)-3-[2-[[1-[1-(3-chloro-5-fluorophenyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one
SMILESCC(C)[C@H]1CN(C)C(=O)N1c1ccnc(NC2(c3cn(-c4cc(F)cc(Cl)c4)cn3)CC2)n1
InChIInChI=1S/C23H25ClFN7O/c1-14(2)18-11-30(3)22(33)32(18)20-4-7-26-21(28-20)29-23(5-6-23)19-12-31(13-27-19)17-9-15(24)8-16(25)10-17/h4,7-10,12-14,18H,5-6,11H2,1-3H3,(H,26,28,29)/t18-/m1/s1
InChIKeyNCCJHLXSWJDNBT-GOSISDBHSA-N
MW469.95 g/mol
LogP4.45
Rot. Bonds6

About (4S)-3-[2-[[1-[1-(3-chloro-5-fluorophenyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one

(4S)-3-[2-[[1-[1-(3-chloro-5-fluorophenyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one (PubChem CID 130469629) has the molecular formula C23H25ClFN7O and a molecular weight of 469.95 g/mol. Its IUPAC name is (4S)-3-[2-[[1-[1-(3-chloro-5-fluorophenyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[2-[[1-[1-(3-chloro-5-fluorophenyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one
PubChem CID130469629
Molecular FormulaC23H25ClFN7O
Molecular Weight469.95 g/mol
Exact Mass469.18
IUPAC Name(4S)-3-[2-[[1-[1-(3-chloro-5-fluorophenyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one
SMILESCC(C)[C@H]1CN(C)C(=O)N1c1ccnc(NC2(c3cn(-c4cc(F)cc(Cl)c4)cn3)CC2)n1
InChIInChI=1S/C23H25ClFN7O/c1-14(2)18-11-30(3)22(33)32(18)20-4-7-26-21(28-20)29-23(5-6-23)19-12-31(13-27-19)17-9-15(24)8-16(25)10-17/h4,7-10,12-14,18H,5-6,11H2,1-3H3,(H,26,28,29)/t18-/m1/s1
InChIKeyNCCJHLXSWJDNBT-GOSISDBHSA-N
XLogP4.45
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.95
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-3-[2-[[1-[1-(3,5-dichlorophenyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one
CID 155532071
(4S)-3-[2-[[(1S)-1-[1-(3-chloro-5-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(3,5-dichlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one;(4S)-1-methyl-4-propan-2-yl-3-[2-[[(1S)-1-[1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]imidazolidin-2-one;(4S)-1-methyl-4-propan-2-yl-3-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]imidazolidin-2-one
CID 159382710
(4S)-3-[2-[[1-[1-(3-chlorophenyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-1-ethyl-4-propan-2-ylimidazolidin-2-ol
CID 137447319
3-(2-fluoropyrimidin-4-yl)-1-methyl-4-propan-2-ylimidazolidin-2-one
CID 137440050
3-(3-cyclopropylphenyl)-5-[1-[[4-(3-methyl-2-oxo-5-propan-2-ylimidazolidin-1-yl)pyrimidin-2-yl]amino]cyclopropyl]imidazole-4-carbonitrile
CID 138542693
(4S)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-cyclopropyl-4-propan-2-ylimidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-ethyl-4-propan-2-ylimidazolidin-2-one;(4S)-3-[2-[2-[1-(4-chlorophenyl)imidazol-4-yl]propan-2-ylamino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one;(4S)-3-[2-[[1-[1-(3-cyclopropylphenyl)imidazol-4-yl]cyclobutyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one
CID 161296397
1-methyl-4-propan-2-yl-3-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]imidazolidin-2-one
CID 138555054
3-[2-[[1-[1-(3-chloro-4-methylphenyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazol-2-one
CID 142748952
3-[2-[[1-[1-(3-cyclopropylphenyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazol-2-one
CID 142748948
(5S)-1-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4,4-dideuterio-3-methyl-5-propan-2-ylimidazolidin-2-one
CID 137439990
(5S)-1-[2-[1-[1-(4-chlorophenyl)imidazol-4-yl]ethylamino]pyrimidin-4-yl]-5-propan-2-ylimidazolidin-2-one
CID 137440064
1-[2-[[1-[1-(5-methyl-2-pyridinyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]imidazolidin-2-one
CID 130469778

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[[1-[1-(3-chloro-5-fluorophenyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one?
The IUPAC name of (4S)-3-[2-[[1-[1-(3-chloro-5-fluorophenyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one (CID 130469629) is (4S)-3-[2-[[1-[1-(3-chloro-5-fluorophenyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one.
What is the SMILES notation for (4S)-3-[2-[[1-[1-(3-chloro-5-fluorophenyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one?
The canonical SMILES for (4S)-3-[2-[[1-[1-(3-chloro-5-fluorophenyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one is CC(C)[C@H]1CN(C)C(=O)N1c1ccnc(NC2(c3cn(-c4cc(F)cc(Cl)c4)cn3)CC2)n1.
What is the InChIKey of (4S)-3-[2-[[1-[1-(3-chloro-5-fluorophenyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one?
The InChIKey is NCCJHLXSWJDNBT-GOSISDBHSA-N. The full InChI is InChI=1S/C23H25ClFN7O/c1-14(2)18-11-30(3)22(33)32(18)20-4-7-26-21(28-20)29-23(5-6-23)19-12-31(13-27-19)17-9-15(24)8-16(25)10-17/h4,7-10,12-14,18H,5-6,11H2,1-3H3,(H,26,28,29)/t18-/m1/s1.
What are the key properties of (4S)-3-[2-[[1-[1-(3-chloro-5-fluorophenyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one?
(4S)-3-[2-[[1-[1-(3-chloro-5-fluorophenyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one has a molecular weight of 469.95 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2-[[1-[1-(3-chloro-5-fluorophenyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one is sourced from PubChem (CID 130469629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).