3-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid

C22H28F3N5O3 — CID 44527702

IUPAC3-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid
SMILESO=C(CCNc1ccnc(NCC2CCCCC2)n1)Nc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27N5O.C2HF3O2/c26-19(24-17-9-5-2-6-10-17)12-14-21-18-11-13-22-20(25-18)23-15-16-7-3-1-4-8-16;3-2(4,5)1(6)7/h2,5-6,9-11,13,16H,1,3-4,7-8,12,14-15H2,(H,24,26)(H2,21,22,23,25);(H,6,7)
InChIKeyNZVNOAFNKMXNII-UHFFFAOYSA-N
MW467.49 g/mol
LogP4.54
Rot. Bonds8

About 3-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid

3-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 44527702) has the molecular formula C22H28F3N5O3 and a molecular weight of 467.49 g/mol. Its IUPAC name is 3-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid
PubChem CID44527702
Molecular FormulaC22H28F3N5O3
Molecular Weight467.49 g/mol
Exact Mass467.21
IUPAC Name3-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid
SMILESO=C(CCNc1ccnc(NCC2CCCCC2)n1)Nc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27N5O.C2HF3O2/c26-19(24-17-9-5-2-6-10-17)12-14-21-18-11-13-22-20(25-18)23-15-16-7-3-1-4-8-16;3-2(4,5)1(6)7/h2,5-6,9-11,13,16H,1,3-4,7-8,12,14-15H2,(H,24,26)(H2,21,22,23,25);(H,6,7)
InChIKeyNZVNOAFNKMXNII-UHFFFAOYSA-N
XLogP4.54
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.49
LogP ≤ 54.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid 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

C-1368
CID 9549303
EGFR inhibitor
CID 9549299
Syk Inhibitor II
CID 9549296
N-(4-{5-[4-(butanoylamino)phenyl]pyrimidin-2-yl}phenyl)butanamide
CID 1272696
2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]amino]pyrimidine-5-carboxamide
CID 56673153
[4-[[4-[3-(Prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]boronic acid
CID 156014864
N-[(4-fluorophenyl)methyl]-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide
CID 3223222
2-[3-(Trifluoromethyl)anilino]-4-[3-(cyclopropylcarbonylamino)anilino]pyrimidine
CID 11589674
1-(4-fluorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-3-(2-methylphenyl)urea
CID 11604225
2-(4-Aminobutylamino)-4-(3-(trifluoromethyl)phenylamino)pyrimidine-5-carboxamide
CID 11710403
2-phenylamino-4-trifluoromethylpyrimidine-5-carboxylic acid, N-benzylamide
CID 16719316
N-[3-[[5-cyclopropyl-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 44231127

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid (CID 44527702) is 3-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid is O=C(CCNc1ccnc(NCC2CCCCC2)n1)Nc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid?
The InChIKey is NZVNOAFNKMXNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O.C2HF3O2/c26-19(24-17-9-5-2-6-10-17)12-14-21-18-11-13-22-20(25-18)23-15-16-7-3-1-4-8-16;3-2(4,5)1(6)7/h2,5-6,9-11,13,16H,1,3-4,7-8,12,14-15H2,(H,24,26)(H2,21,22,23,25);(H,6,7).
What are the key properties of 3-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid?
3-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 467.49 g/mol, XLogP of 4.54, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).