(2S)-4-methyl-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N-phenylpentanamide;2,2,2-trifluoroacetic acid

C27H32F3N5O3 — CID 44527835

IUPAC(2S)-4-methyl-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N-phenylpentanamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(N[C@@H](CC(C)C)C(=O)Nc2ccccc2)nc(NCCc2ccccc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H31N5O.C2HF3O2/c1-18(2)16-22(24(31)28-21-12-8-5-9-13-21)29-23-17-19(3)27-25(30-23)26-15-14-20-10-6-4-7-11-20;3-2(4,5)1(6)7/h4-13,17-18,22H,14-16H2,1-3H3,(H,28,31)(H2,26,27,29,30);(H,6,7)/t22-;/m0./s1
InChIKeyXXWHTWOIZIUNAF-FTBISJDPSA-N
MW531.58 g/mol
LogP5.54
Rot. Bonds10

About (2S)-4-methyl-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N-phenylpentanamide;2,2,2-trifluoroacetic acid

(2S)-4-methyl-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N-phenylpentanamide;2,2,2-trifluoroacetic acid (PubChem CID 44527835) has the molecular formula C27H32F3N5O3 and a molecular weight of 531.58 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N-phenylpentanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N-phenylpentanamide;2,2,2-trifluoroacetic acid
PubChem CID44527835
Molecular FormulaC27H32F3N5O3
Molecular Weight531.58 g/mol
Exact Mass531.25
IUPAC Name(2S)-4-methyl-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N-phenylpentanamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(N[C@@H](CC(C)C)C(=O)Nc2ccccc2)nc(NCCc2ccccc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H31N5O.C2HF3O2/c1-18(2)16-22(24(31)28-21-12-8-5-9-13-21)29-23-17-19(3)27-25(30-23)26-15-14-20-10-6-4-7-11-20;3-2(4,5)1(6)7/h4-13,17-18,22H,14-16H2,1-3H3,(H,28,31)(H2,26,27,29,30);(H,6,7)/t22-;/m0./s1
InChIKeyXXWHTWOIZIUNAF-FTBISJDPSA-N
XLogP5.54
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.58
LogP ≤ 55.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-((6-amino-2-methylpyridin-3-yl)methyl)-2-(3-(2,2-difluoro-2-phenylethylamino)-6-methyl-2-oxopyrazin-1(2H)-yl)acetamide
CID 11762017
1-(4,6-Dimethyl-pyrimidin-2-yl)-piperidine-4-carboxylic acid (3-trifluoromethyl-phenyl)-amide
CID 655169
Propanamide, 2-[[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]-4-pyrimidinyl]propyl]amino]-2-methyl-
CID 11710873
2-((4-(6-(Cyclohexyl(cyclopropylmethyl)amino)pyrimidine-4-carboxamido)benzyl)(methyl)amino)acetic acid
CID 25182925
1-[4-methyl-6-(methylamino)pyrimidin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 44182947
1-[6-methyl-2-(methylamino)-4-pyrimidinyl]-N-{[2-(trifluoromethyl)phenyl]methyl}-4-piperidinecarboxamide
CID 44188852
N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-4-phenylcyclohexanecarboxamide
CID 73670899
1-Benzyl-N-(4-(4-(2-(tert-butyl)-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)piperidine-4-carboxamide
CID 73671062
N-(cyclopropylmethyl)-2,6-bis[methyl(2-phenylethyl)amino]pyrimidine-4-carboxamide
CID 147722603
N-(cyclopropylmethyl)-6-(3,3-difluoropiperidin-1-yl)-2-[methyl(2-phenylethyl)amino]pyrimidine-4-carboxamide
CID 148299602
8-[Butyl(ethyl)amino]-6-methyl-4-(4-propan-2-ylphenyl)-1,3-dihydropyrido[2,3-b]pyrazin-2-one;2,2,2-trifluoroacetic acid
CID 11237254
7-Ethyl-5-[(4-methylphenyl)methyl]-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
CID 24891860

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N-phenylpentanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-4-methyl-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N-phenylpentanamide;2,2,2-trifluoroacetic acid (CID 44527835) is (2S)-4-methyl-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N-phenylpentanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N-phenylpentanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-4-methyl-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N-phenylpentanamide;2,2,2-trifluoroacetic acid is Cc1cc(N[C@@H](CC(C)C)C(=O)Nc2ccccc2)nc(NCCc2ccccc2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-4-methyl-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N-phenylpentanamide;2,2,2-trifluoroacetic acid?
The InChIKey is XXWHTWOIZIUNAF-FTBISJDPSA-N. The full InChI is InChI=1S/C25H31N5O.C2HF3O2/c1-18(2)16-22(24(31)28-21-12-8-5-9-13-21)29-23-17-19(3)27-25(30-23)26-15-14-20-10-6-4-7-11-20;3-2(4,5)1(6)7/h4-13,17-18,22H,14-16H2,1-3H3,(H,28,31)(H2,26,27,29,30);(H,6,7)/t22-;/m0./s1.
What are the key properties of (2S)-4-methyl-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N-phenylpentanamide;2,2,2-trifluoroacetic acid?
(2S)-4-methyl-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N-phenylpentanamide;2,2,2-trifluoroacetic acid has a molecular weight of 531.58 g/mol, XLogP of 5.54, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N-phenylpentanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).