2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-cyclohexyl-N-[(2,4-difluorophenyl)methyl]propanamide

C30H32ClF2N7O — CID 20814436

IUPAC2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-cyclohexyl-N-[(2,4-difluorophenyl)methyl]propanamide
SMILESO=C(NCc1ccc(F)cc1F)C(CC1CCCCC1)Nc1cc(-n2ccnc2)nc(NCc2cccc(Cl)c2)n1
InChIInChI=1S/C30H32ClF2N7O/c31-23-8-4-7-21(13-23)17-36-30-38-27(16-28(39-30)40-12-11-34-19-40)37-26(14-20-5-2-1-3-6-20)29(41)35-18-22-9-10-24(32)15-25(22)33/h4,7-13,15-16,19-20,26H,1-3,5-6,14,17-18H2,(H,35,41)(H2,36,37,38,39)
InChIKeyRRDIVEGTDQLSAF-UHFFFAOYSA-N
MW580.08 g/mol
LogP6.27
Rot. Bonds11

About 2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-cyclohexyl-N-[(2,4-difluorophenyl)methyl]propanamide

2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-cyclohexyl-N-[(2,4-difluorophenyl)methyl]propanamide (PubChem CID 20814436) has the molecular formula C30H32ClF2N7O and a molecular weight of 580.08 g/mol. Its IUPAC name is 2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-cyclohexyl-N-[(2,4-difluorophenyl)methyl]propanamide.

Molecular Properties

Compound Name2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-cyclohexyl-N-[(2,4-difluorophenyl)methyl]propanamide
PubChem CID20814436
Molecular FormulaC30H32ClF2N7O
Molecular Weight580.08 g/mol
Exact Mass579.23
IUPAC Name2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-cyclohexyl-N-[(2,4-difluorophenyl)methyl]propanamide
SMILESO=C(NCc1ccc(F)cc1F)C(CC1CCCCC1)Nc1cc(-n2ccnc2)nc(NCc2cccc(Cl)c2)n1
InChIInChI=1S/C30H32ClF2N7O/c31-23-8-4-7-21(13-23)17-36-30-38-27(16-28(39-30)40-12-11-34-19-40)37-26(14-20-5-2-1-3-6-20)29(41)35-18-22-9-10-24(32)15-25(22)33/h4,7-13,15-16,19-20,26H,1-3,5-6,14,17-18H2,(H,35,41)(H2,36,37,38,39)
InChIKeyRRDIVEGTDQLSAF-UHFFFAOYSA-N
XLogP6.27
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.08
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]propanamide
CID 20814435
2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-cyclobutyl-N-[(2,4-dichlorophenyl)methyl]propanamide
CID 20814433
(2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-cyclohexyl-N-[(4-methylphenyl)methyl]propanamide
CID 59122333
(2R)-2-[[4-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-2-yl]amino]-3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]propanamide
CID 59122313
(2R)-N-[(4-chlorophenyl)methyl]-3-cyclohexyl-2-[[6-imidazol-1-yl-2-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]propanamide
CID 59122172
(2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-(4-chlorophenyl)sulfonyl-3-cyclohexylpropanamide
CID 59122122
3-[[[4-[[1-[(4-chlorophenyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-6-imidazol-1-ylpyrimidin-2-yl]amino]methyl]benzoic acid
CID 20814565
(2R)-3-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[[6-imidazol-1-yl-2-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]propanamide
CID 59122362
methyl 4-[[[4-[[3-cyclohexyl-1-[(2,4-dichlorophenyl)methylamino]-1-oxopropan-2-yl]amino]-6-imidazol-1-ylpyrimidin-2-yl]amino]methyl]benzoate
CID 20814725
N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-2-cyclohexylacetamide
CID 20814782
(2R)-N-benzyl-3-cyclohexyl-2-[[6-imidazol-1-yl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]propanamide
CID 59122364
2-[[4-[(3-chlorophenyl)methylamino]-6-pyrrol-1-ylpyrimidin-2-yl]amino]-3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]propanamide
CID 20814532

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-cyclohexyl-N-[(2,4-difluorophenyl)methyl]propanamide?
The IUPAC name of 2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-cyclohexyl-N-[(2,4-difluorophenyl)methyl]propanamide (CID 20814436) is 2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-cyclohexyl-N-[(2,4-difluorophenyl)methyl]propanamide.
What is the SMILES notation for 2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-cyclohexyl-N-[(2,4-difluorophenyl)methyl]propanamide?
The canonical SMILES for 2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-cyclohexyl-N-[(2,4-difluorophenyl)methyl]propanamide is O=C(NCc1ccc(F)cc1F)C(CC1CCCCC1)Nc1cc(-n2ccnc2)nc(NCc2cccc(Cl)c2)n1.
What is the InChIKey of 2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-cyclohexyl-N-[(2,4-difluorophenyl)methyl]propanamide?
The InChIKey is RRDIVEGTDQLSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClF2N7O/c31-23-8-4-7-21(13-23)17-36-30-38-27(16-28(39-30)40-12-11-34-19-40)37-26(14-20-5-2-1-3-6-20)29(41)35-18-22-9-10-24(32)15-25(22)33/h4,7-13,15-16,19-20,26H,1-3,5-6,14,17-18H2,(H,35,41)(H2,36,37,38,39).
What are the key properties of 2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-cyclohexyl-N-[(2,4-difluorophenyl)methyl]propanamide?
2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-cyclohexyl-N-[(2,4-difluorophenyl)methyl]propanamide has a molecular weight of 580.08 g/mol, XLogP of 6.27, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-cyclohexyl-N-[(2,4-difluorophenyl)methyl]propanamide is sourced from PubChem (CID 20814436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).