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

C21H23F6N5O — CID 45485043

IUPACN-[[4-[(4-amino-5-methylpyrimidin-2-yl)amino]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCc1cnc(NC2CCC(CNC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)nc1N
InChIInChI=1S/C21H23F6N5O/c1-11-9-30-19(32-17(11)28)31-16-4-2-12(3-5-16)10-29-18(33)13-6-14(20(22,23)24)8-15(7-13)21(25,26)27/h6-9,12,16H,2-5,10H2,1H3,(H,29,33)(H3,28,30,31,32)
InChIKeyKGTNZXADCSQBFL-UHFFFAOYSA-N
MW475.44 g/mol
LogP4.81
Rot. Bonds5

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

N-[[4-[(4-amino-5-methylpyrimidin-2-yl)amino]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 45485043) has the molecular formula C21H23F6N5O and a molecular weight of 475.44 g/mol. Its IUPAC name is N-[[4-[(4-amino-5-methylpyrimidin-2-yl)amino]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[4-[(4-amino-5-methylpyrimidin-2-yl)amino]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID45485043
Molecular FormulaC21H23F6N5O
Molecular Weight475.44 g/mol
Exact Mass475.18
IUPAC NameN-[[4-[(4-amino-5-methylpyrimidin-2-yl)amino]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCc1cnc(NC2CCC(CNC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)nc1N
InChIInChI=1S/C21H23F6N5O/c1-11-9-30-19(32-17(11)28)31-16-4-2-12(3-5-16)10-29-18(33)13-6-14(20(22,23)24)8-15(7-13)21(25,26)27/h6-9,12,16H,2-5,10H2,1H3,(H,29,33)(H3,28,30,31,32)
InChIKeyKGTNZXADCSQBFL-UHFFFAOYSA-N
XLogP4.81
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.44
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[[4-[(4-amino-5-methylpyrimidin-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-[(4-amino-5-methylpyrimidin-2-yl)amino]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[[4-[(4-amino-5-methylpyrimidin-2-yl)amino]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide (CID 45485043) is N-[[4-[(4-amino-5-methylpyrimidin-2-yl)amino]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[4-[(4-amino-5-methylpyrimidin-2-yl)amino]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[[4-[(4-amino-5-methylpyrimidin-2-yl)amino]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide is Cc1cnc(NC2CCC(CNC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)nc1N.
What is the InChIKey of N-[[4-[(4-amino-5-methylpyrimidin-2-yl)amino]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is KGTNZXADCSQBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F6N5O/c1-11-9-30-19(32-17(11)28)31-16-4-2-12(3-5-16)10-29-18(33)13-6-14(20(22,23)24)8-15(7-13)21(25,26)27/h6-9,12,16H,2-5,10H2,1H3,(H,29,33)(H3,28,30,31,32).
What are the key properties of N-[[4-[(4-amino-5-methylpyrimidin-2-yl)amino]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide?
N-[[4-[(4-amino-5-methylpyrimidin-2-yl)amino]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 475.44 g/mol, XLogP of 4.81, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-amino-5-methylpyrimidin-2-yl)amino]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 45485043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).