2-(3,4-difluoro-N-methylanilino)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide

C22H30F2N6O — CID 23026600

IUPAC2-(3,4-difluoro-N-methylanilino)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide
SMILESCc1cnc(NC2CCC(NC(=O)CN(C)c3ccc(F)c(F)c3)CC2)nc1N(C)C
InChIInChI=1S/C22H30F2N6O/c1-14-12-25-22(28-21(14)29(2)3)27-16-7-5-15(6-8-16)26-20(31)13-30(4)17-9-10-18(23)19(24)11-17/h9-12,15-16H,5-8,13H2,1-4H3,(H,26,31)(H,25,27,28)
InChIKeyLRMJVGDUUOTWTA-UHFFFAOYSA-N
MW432.52 g/mol
LogP3.10
Rot. Bonds7

About 2-(3,4-difluoro-N-methylanilino)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide

2-(3,4-difluoro-N-methylanilino)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide (PubChem CID 23026600) has the molecular formula C22H30F2N6O and a molecular weight of 432.52 g/mol. Its IUPAC name is 2-(3,4-difluoro-N-methylanilino)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide.

Molecular Properties

Compound Name2-(3,4-difluoro-N-methylanilino)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide
PubChem CID23026600
Molecular FormulaC22H30F2N6O
Molecular Weight432.52 g/mol
Exact Mass432.24
IUPAC Name2-(3,4-difluoro-N-methylanilino)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide
SMILESCc1cnc(NC2CCC(NC(=O)CN(C)c3ccc(F)c(F)c3)CC2)nc1N(C)C
InChIInChI=1S/C22H30F2N6O/c1-14-12-25-22(28-21(14)29(2)3)27-16-7-5-15(6-8-16)26-20(31)13-30(4)17-9-10-18(23)19(24)11-17/h9-12,15-16H,5-8,13H2,1-4H3,(H,26,31)(H,25,27,28)
InChIKeyLRMJVGDUUOTWTA-UHFFFAOYSA-N
XLogP3.10
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(3,4-difluoro-N-methylanilino)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-chlorophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide
CID 23027623
1-(3-chlorophenyl)-3-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-1-methylurea
CID 23026586
1-(3,5-dichlorophenyl)-3-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]urea
CID 23027298
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide;2,2,2-trifluoroacetic acid
CID 87996432
4-bromo-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide
CID 23027283
1-[1-(4-chlorophenyl)cyclopropyl]-3-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-1-methylurea
CID 23027849
2-[4-(aminomethyl)-3-fluoro-N-methylanilino]-N-cyclopropylacetamide
CID 113295386
N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzamide
CID 87995828
N-(3,4-dichlorophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]cyclopropanecarboxamide
CID 142677827
2-(3-bromophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-2-sulfinylacetamide
CID 174488794
1-(3,4-difluorophenyl)-3-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-1-methylurea
CID 91038115
N-[[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]-2,2,2-trifluoro-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 87996448

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluoro-N-methylanilino)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide?
The IUPAC name of 2-(3,4-difluoro-N-methylanilino)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide (CID 23026600) is 2-(3,4-difluoro-N-methylanilino)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide.
What is the SMILES notation for 2-(3,4-difluoro-N-methylanilino)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide?
The canonical SMILES for 2-(3,4-difluoro-N-methylanilino)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide is Cc1cnc(NC2CCC(NC(=O)CN(C)c3ccc(F)c(F)c3)CC2)nc1N(C)C.
What is the InChIKey of 2-(3,4-difluoro-N-methylanilino)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide?
The InChIKey is LRMJVGDUUOTWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F2N6O/c1-14-12-25-22(28-21(14)29(2)3)27-16-7-5-15(6-8-16)26-20(31)13-30(4)17-9-10-18(23)19(24)11-17/h9-12,15-16H,5-8,13H2,1-4H3,(H,26,31)(H,25,27,28).
What are the key properties of 2-(3,4-difluoro-N-methylanilino)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide?
2-(3,4-difluoro-N-methylanilino)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide has a molecular weight of 432.52 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluoro-N-methylanilino)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide is sourced from PubChem (CID 23026600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).