(2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-(4-methoxyphenyl)-4-methylpentanamide;2,2,2-trifluoroacetic acid

C26H30F3N5O4 — CID 44527752

IUPAC(2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-(4-methoxyphenyl)-4-methylpentanamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(NC(=O)[C@H](CC(C)C)Nc2cc(C)nc(Nc3ccccc3)n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H29N5O2.C2HF3O2/c1-16(2)14-21(23(30)26-19-10-12-20(31-4)13-11-19)28-22-15-17(3)25-24(29-22)27-18-8-6-5-7-9-18;3-2(4,5)1(6)7/h5-13,15-16,21H,14H2,1-4H3,(H,26,30)(H2,25,27,28,29);(H,6,7)/t21-;/m0./s1
InChIKeyDRFIJRGJTLIABA-BOXHHOBZSA-N
MW533.55 g/mol
LogP5.64
Rot. Bonds9

About (2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-(4-methoxyphenyl)-4-methylpentanamide;2,2,2-trifluoroacetic acid

(2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-(4-methoxyphenyl)-4-methylpentanamide;2,2,2-trifluoroacetic acid (PubChem CID 44527752) has the molecular formula C26H30F3N5O4 and a molecular weight of 533.55 g/mol. Its IUPAC name is (2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-(4-methoxyphenyl)-4-methylpentanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-(4-methoxyphenyl)-4-methylpentanamide;2,2,2-trifluoroacetic acid
PubChem CID44527752
Molecular FormulaC26H30F3N5O4
Molecular Weight533.55 g/mol
Exact Mass533.22
IUPAC Name(2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-(4-methoxyphenyl)-4-methylpentanamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(NC(=O)[C@H](CC(C)C)Nc2cc(C)nc(Nc3ccccc3)n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H29N5O2.C2HF3O2/c1-16(2)14-21(23(30)26-19-10-12-20(31-4)13-11-19)28-22-15-17(3)25-24(29-22)27-18-8-6-5-7-9-18;3-2(4,5)1(6)7/h5-13,15-16,21H,14H2,1-4H3,(H,26,30)(H2,25,27,28,29);(H,6,7)/t21-;/m0./s1
InChIKeyDRFIJRGJTLIABA-BOXHHOBZSA-N
XLogP5.64
TPSA125.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.55
LogP ≤ 55.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-(4-methoxyphenyl)-4-methylpentanamide;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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-(4-methoxyphenyl)-4-methylpentanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-(4-methoxyphenyl)-4-methylpentanamide;2,2,2-trifluoroacetic acid (CID 44527752) is (2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-(4-methoxyphenyl)-4-methylpentanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-(4-methoxyphenyl)-4-methylpentanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-(4-methoxyphenyl)-4-methylpentanamide;2,2,2-trifluoroacetic acid is COc1ccc(NC(=O)[C@H](CC(C)C)Nc2cc(C)nc(Nc3ccccc3)n2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-(4-methoxyphenyl)-4-methylpentanamide;2,2,2-trifluoroacetic acid?
The InChIKey is DRFIJRGJTLIABA-BOXHHOBZSA-N. The full InChI is InChI=1S/C24H29N5O2.C2HF3O2/c1-16(2)14-21(23(30)26-19-10-12-20(31-4)13-11-19)28-22-15-17(3)25-24(29-22)27-18-8-6-5-7-9-18;3-2(4,5)1(6)7/h5-13,15-16,21H,14H2,1-4H3,(H,26,30)(H2,25,27,28,29);(H,6,7)/t21-;/m0./s1.
What are the key properties of (2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-(4-methoxyphenyl)-4-methylpentanamide;2,2,2-trifluoroacetic acid?
(2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-(4-methoxyphenyl)-4-methylpentanamide;2,2,2-trifluoroacetic acid has a molecular weight of 533.55 g/mol, XLogP of 5.64, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-(4-methoxyphenyl)-4-methylpentanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).