3-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)propanamide;2,2,2-trifluoroacetic acid

C26H30F3N5O5 — CID 44528010

IUPAC3-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)propanamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(NCCC(=O)NCCOc2ccccc2)nc(NCCOc2ccccc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H29N5O3.C2HF3O2/c1-19-18-22(29-24(28-19)27-15-17-32-21-10-6-3-7-11-21)25-13-12-23(30)26-14-16-31-20-8-4-2-5-9-20;3-2(4,5)1(6)7/h2-11,18H,12-17H2,1H3,(H,26,30)(H2,25,27,28,29);(H,6,7)
InChIKeyRKDRDAPTWRUKKN-UHFFFAOYSA-N
MW549.55 g/mol
LogP3.91
Rot. Bonds13

About 3-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)propanamide;2,2,2-trifluoroacetic acid

3-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)propanamide;2,2,2-trifluoroacetic acid (PubChem CID 44528010) has the molecular formula C26H30F3N5O5 and a molecular weight of 549.55 g/mol. Its IUPAC name is 3-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)propanamide;2,2,2-trifluoroacetic acid
PubChem CID44528010
Molecular FormulaC26H30F3N5O5
Molecular Weight549.55 g/mol
Exact Mass549.22
IUPAC Name3-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)propanamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(NCCC(=O)NCCOc2ccccc2)nc(NCCOc2ccccc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H29N5O3.C2HF3O2/c1-19-18-22(29-24(28-19)27-15-17-32-21-10-6-3-7-11-21)25-13-12-23(30)26-14-16-31-20-8-4-2-5-9-20;3-2(4,5)1(6)7/h2-11,18H,12-17H2,1H3,(H,26,30)(H2,25,27,28,29);(H,6,7)
InChIKeyRKDRDAPTWRUKKN-UHFFFAOYSA-N
XLogP3.91
TPSA134.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.55
LogP ≤ 53.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)propanamide;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

N-(4-((4-(dimethylamino)-6-methylpyrimidin-2-yl)amino)phenyl)-2-phenoxypropanamide
CID 18566664
N-(4-{[4-Methyl-6-(pyrrolidin-1-YL)pyrimidin-2-YL]amino}phenyl)-2-phenoxyacetamide
CID 18566669
1-(6-(4-(2-(Diethylamino)ethoxy)phenylamino)pyrimidin-4-yl)-3-(2,6-difluorophenyl)-1-methylurea
CID 44412602
4-N-ethyl-6-methyl-2-N-(4-phenoxyphenyl)-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 44523984
4-N-ethyl-2-N-(4-methoxyphenyl)-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 44523992
(2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 44527746
(2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-(4-methoxyphenyl)-4-methylpentanamide;2,2,2-trifluoroacetic acid
CID 44527752
(2S)-N-[(3-fluorophenyl)methyl]-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 44527787
(2S)-N-(4-methoxyphenyl)-4-methyl-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]pentanamide;2,2,2-trifluoroacetic acid
CID 44527795
(2S)-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 44527805
(2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 44527853
3-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 44527875

Frequently Asked Questions

What is the IUPAC name of 3-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)propanamide;2,2,2-trifluoroacetic acid (CID 44528010) is 3-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)propanamide;2,2,2-trifluoroacetic acid is Cc1cc(NCCC(=O)NCCOc2ccccc2)nc(NCCOc2ccccc2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is RKDRDAPTWRUKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3.C2HF3O2/c1-19-18-22(29-24(28-19)27-15-17-32-21-10-6-3-7-11-21)25-13-12-23(30)26-14-16-31-20-8-4-2-5-9-20;3-2(4,5)1(6)7/h2-11,18H,12-17H2,1H3,(H,26,30)(H2,25,27,28,29);(H,6,7).
What are the key properties of 3-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)propanamide;2,2,2-trifluoroacetic acid?
3-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 549.55 g/mol, XLogP of 3.91, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44528010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).