N-[[4-[[5-methyl-4-(methylamino)pyrimidin-2-yl]amino]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide

C22H25F6N5O — CID 45485004

IUPACN-[[4-[[5-methyl-4-(methylamino)pyrimidin-2-yl]amino]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCNc1nc(NC2CCC(CNC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)ncc1C
InChIInChI=1S/C22H25F6N5O/c1-12-10-31-20(33-18(12)29-2)32-17-5-3-13(4-6-17)11-30-19(34)14-7-15(21(23,24)25)9-16(8-14)22(26,27)28/h7-10,13,17H,3-6,11H2,1-2H3,(H,30,34)(H2,29,31,32,33)
InChIKeyKBZTXXRRZJSUBS-UHFFFAOYSA-N
MW489.46 g/mol
LogP5.27
Rot. Bonds6

About N-[[4-[[5-methyl-4-(methylamino)pyrimidin-2-yl]amino]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide

N-[[4-[[5-methyl-4-(methylamino)pyrimidin-2-yl]amino]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 45485004) has the molecular formula C22H25F6N5O and a molecular weight of 489.46 g/mol. Its IUPAC name is N-[[4-[[5-methyl-4-(methylamino)pyrimidin-2-yl]amino]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[4-[[5-methyl-4-(methylamino)pyrimidin-2-yl]amino]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID45485004
Molecular FormulaC22H25F6N5O
Molecular Weight489.46 g/mol
Exact Mass489.20
IUPAC NameN-[[4-[[5-methyl-4-(methylamino)pyrimidin-2-yl]amino]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCNc1nc(NC2CCC(CNC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)ncc1C
InChIInChI=1S/C22H25F6N5O/c1-12-10-31-20(33-18(12)29-2)32-17-5-3-13(4-6-17)11-30-19(34)14-7-15(21(23,24)25)9-16(8-14)22(26,27)28/h7-10,13,17H,3-6,11H2,1-2H3,(H,30,34)(H2,29,31,32,33)
InChIKeyKBZTXXRRZJSUBS-UHFFFAOYSA-N
XLogP5.27
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.46
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[[4-[[5-methyl-4-(methylamino)pyrimidin-2-yl]amino]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide with MolForge

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Related Compounds

7-Amino-1-methyl-3-[5-[[3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-3,4-dihydropyrimido[4,5-d]pyrimidine-2(1H)-one
CID 10062694
3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 16109016
N-{4-Methyl-3-[(3-pyrimidin-4-ylpyridin-2-YL)amino]phenyl}-3-(trifluoromethyl)benzamide
CID 16040281
5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluoro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 11689855
5-(2-(2-aminopyrimidin-5-yl)ethynyl)-N-(2-((3-(dimethylamino)propyl)(methyl)amino)-5-(trifluoromethyl)phenyl)-2-fluorobenzamide
CID 11713267
(S)-5-(2-(2-aminopyrimidin-5-yl)ethynyl)-2-fluoro-N-(2-(3-(methylamino)piperidin-1-yl)-5-(trifluoromethyl)phenyl)benzamide
CID 16109020
4-[(4-{[3-(Trifluoromethyl)phenyl]amino}pyrimidin-2-Yl)amino]benzamide
CID 60138155
(7s)-7-Amino-N-[(4-Fluorophenyl)methyl]-8-Oxo-2,9,16,18,21-Pentaazabicyclo[15.3.1]henicosa-1(21),17,19-Triene-20-Carboxamide
CID 74538669
Flt3-IN-12
CID 155668690
N-(cyanomethyl)-4-methyl-2-[3-(pyrimidin-5-yl)phenyl]pentanamide
CID 10902914
2-[Benzyl-[3-(2-methanimidoyl-6-propylpyrimidin-4-yl)-5-(trifluoromethyl)benzoyl]amino]ethyl-dimethylazanium
CID 72200268
Flt3-IN-11
CID 163322041

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[5-methyl-4-(methylamino)pyrimidin-2-yl]amino]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[[4-[[5-methyl-4-(methylamino)pyrimidin-2-yl]amino]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide (CID 45485004) is N-[[4-[[5-methyl-4-(methylamino)pyrimidin-2-yl]amino]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[4-[[5-methyl-4-(methylamino)pyrimidin-2-yl]amino]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[[4-[[5-methyl-4-(methylamino)pyrimidin-2-yl]amino]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide is CNc1nc(NC2CCC(CNC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)ncc1C.
What is the InChIKey of N-[[4-[[5-methyl-4-(methylamino)pyrimidin-2-yl]amino]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is KBZTXXRRZJSUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F6N5O/c1-12-10-31-20(33-18(12)29-2)32-17-5-3-13(4-6-17)11-30-19(34)14-7-15(21(23,24)25)9-16(8-14)22(26,27)28/h7-10,13,17H,3-6,11H2,1-2H3,(H,30,34)(H2,29,31,32,33).
What are the key properties of N-[[4-[[5-methyl-4-(methylamino)pyrimidin-2-yl]amino]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide?
N-[[4-[[5-methyl-4-(methylamino)pyrimidin-2-yl]amino]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 489.46 g/mol, XLogP of 5.27, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[5-methyl-4-(methylamino)pyrimidin-2-yl]amino]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 45485004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).