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

C22H31F2N7O — CID 130469712

IUPAC(4S)-3-[2-[[(1S)-1-[1-(4,4-difluorocyclohexyl)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(N[C@@H](C)c2cn(C3CCC(F)(F)CC3)cn2)n1
InChIInChI=1S/C22H31F2N7O/c1-14(2)18-12-29(4)21(32)31(18)19-7-10-25-20(28-19)27-15(3)17-11-30(13-26-17)16-5-8-22(23,24)9-6-16/h7,10-11,13-16,18H,5-6,8-9,12H2,1-4H3,(H,25,27,28)/t15-,18+/m0/s1
InChIKeyUEKXOMOMMMRNMO-MAUKXSAKSA-N
MW447.53 g/mol
LogP4.49
Rot. Bonds6

About (4S)-3-[2-[[(1S)-1-[1-(4,4-difluorocyclohexyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one

(4S)-3-[2-[[(1S)-1-[1-(4,4-difluorocyclohexyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one (PubChem CID 130469712) has the molecular formula C22H31F2N7O and a molecular weight of 447.53 g/mol. Its IUPAC name is (4S)-3-[2-[[(1S)-1-[1-(4,4-difluorocyclohexyl)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-(4,4-difluorocyclohexyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one
PubChem CID130469712
Molecular FormulaC22H31F2N7O
Molecular Weight447.53 g/mol
Exact Mass447.26
IUPAC Name(4S)-3-[2-[[(1S)-1-[1-(4,4-difluorocyclohexyl)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(N[C@@H](C)c2cn(C3CCC(F)(F)CC3)cn2)n1
InChIInChI=1S/C22H31F2N7O/c1-14(2)18-12-29(4)21(32)31(18)19-7-10-25-20(28-19)27-15(3)17-11-30(13-26-17)16-5-8-22(23,24)9-6-16/h7,10-11,13-16,18H,5-6,8-9,12H2,1-4H3,(H,25,27,28)/t15-,18+/m0/s1
InChIKeyUEKXOMOMMMRNMO-MAUKXSAKSA-N
XLogP4.49
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4S)-3-[2-[[(1S)-1-[1-(4,4-difluorocyclohexyl)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-(4,4-difluorocyclohexyl)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-(4,4-difluorocyclohexyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one (CID 130469712) is (4S)-3-[2-[[(1S)-1-[1-(4,4-difluorocyclohexyl)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-(4,4-difluorocyclohexyl)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-(4,4-difluorocyclohexyl)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(N[C@@H](C)c2cn(C3CCC(F)(F)CC3)cn2)n1.
What is the InChIKey of (4S)-3-[2-[[(1S)-1-[1-(4,4-difluorocyclohexyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one?
The InChIKey is UEKXOMOMMMRNMO-MAUKXSAKSA-N. The full InChI is InChI=1S/C22H31F2N7O/c1-14(2)18-12-29(4)21(32)31(18)19-7-10-25-20(28-19)27-15(3)17-11-30(13-26-17)16-5-8-22(23,24)9-6-16/h7,10-11,13-16,18H,5-6,8-9,12H2,1-4H3,(H,25,27,28)/t15-,18+/m0/s1.
What are the key properties of (4S)-3-[2-[[(1S)-1-[1-(4,4-difluorocyclohexyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one?
(4S)-3-[2-[[(1S)-1-[1-(4,4-difluorocyclohexyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one has a molecular weight of 447.53 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2-[[(1S)-1-[1-(4,4-difluorocyclohexyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one is sourced from PubChem (CID 130469712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).