(4S)-3-[2-[[(1S)-1-[1-(4-chloro-3-methoxyphenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one

C23H28ClN7O2 — CID 130469698

IUPAC(4S)-3-[2-[[(1S)-1-[1-(4-chloro-3-methoxyphenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one
SMILESCOc1cc(-n2cnc([C@H](C)Nc3nccc(N4C(=O)N(C)C[C@@H]4C(C)C)n3)c2)ccc1Cl
InChIInChI=1S/C23H28ClN7O2/c1-14(2)19-12-29(4)23(32)31(19)21-8-9-25-22(28-21)27-15(3)18-11-30(13-26-18)16-6-7-17(24)20(10-16)33-5/h6-11,13-15,19H,12H2,1-5H3,(H,25,27,28)/t15-,19+/m0/s1
InChIKeyWISQXRVKWZYWPI-HNAYVOBHSA-N
MW469.98 g/mol
LogP4.39
Rot. Bonds7

About (4S)-3-[2-[[(1S)-1-[1-(4-chloro-3-methoxyphenyl)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-methoxyphenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one (PubChem CID 130469698) has the molecular formula C23H28ClN7O2 and a molecular weight of 469.98 g/mol. Its IUPAC name is (4S)-3-[2-[[(1S)-1-[1-(4-chloro-3-methoxyphenyl)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-methoxyphenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one
PubChem CID130469698
Molecular FormulaC23H28ClN7O2
Molecular Weight469.98 g/mol
Exact Mass469.20
IUPAC Name(4S)-3-[2-[[(1S)-1-[1-(4-chloro-3-methoxyphenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one
SMILESCOc1cc(-n2cnc([C@H](C)Nc3nccc(N4C(=O)N(C)C[C@@H]4C(C)C)n3)c2)ccc1Cl
InChIInChI=1S/C23H28ClN7O2/c1-14(2)19-12-29(4)23(32)31(19)21-8-9-25-22(28-21)27-15(3)18-11-30(13-26-18)16-6-7-17(24)20(10-16)33-5/h6-11,13-15,19H,12H2,1-5H3,(H,25,27,28)/t15-,19+/m0/s1
InChIKeyWISQXRVKWZYWPI-HNAYVOBHSA-N
XLogP4.39
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.98
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[[(1S)-1-[1-(4-chloro-3-methoxyphenyl)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-methoxyphenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one (CID 130469698) is (4S)-3-[2-[[(1S)-1-[1-(4-chloro-3-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one is COc1cc(-n2cnc([C@H](C)Nc3nccc(N4C(=O)N(C)C[C@@H]4C(C)C)n3)c2)ccc1Cl.
What is the InChIKey of (4S)-3-[2-[[(1S)-1-[1-(4-chloro-3-methoxyphenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one?
The InChIKey is WISQXRVKWZYWPI-HNAYVOBHSA-N. The full InChI is InChI=1S/C23H28ClN7O2/c1-14(2)19-12-29(4)23(32)31(19)21-8-9-25-22(28-21)27-15(3)18-11-30(13-26-18)16-6-7-17(24)20(10-16)33-5/h6-11,13-15,19H,12H2,1-5H3,(H,25,27,28)/t15-,19+/m0/s1.
What are the key properties of (4S)-3-[2-[[(1S)-1-[1-(4-chloro-3-methoxyphenyl)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-methoxyphenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one has a molecular weight of 469.98 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2-[[(1S)-1-[1-(4-chloro-3-methoxyphenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one is sourced from PubChem (CID 130469698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).