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

C25H28F3N5O4 — CID 44527776

IUPAC(2S)-2-[(2-anilinopyrimidin-4-yl)amino]-N-(4-methoxyphenyl)-4-methylpentanamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(NC(=O)[C@H](CC(C)C)Nc2ccnc(Nc3ccccc3)n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H27N5O2.C2HF3O2/c1-16(2)15-20(22(29)25-18-9-11-19(30-3)12-10-18)27-21-13-14-24-23(28-21)26-17-7-5-4-6-8-17;3-2(4,5)1(6)7/h4-14,16,20H,15H2,1-3H3,(H,25,29)(H2,24,26,27,28);(H,6,7)/t20-;/m0./s1
InChIKeyVZFKGQDAVXQUJX-BDQAORGHSA-N
MW519.52 g/mol
LogP5.33
Rot. Bonds9

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

(2S)-2-[(2-anilinopyrimidin-4-yl)amino]-N-(4-methoxyphenyl)-4-methylpentanamide;2,2,2-trifluoroacetic acid (PubChem CID 44527776) has the molecular formula C25H28F3N5O4 and a molecular weight of 519.52 g/mol. Its IUPAC name is (2S)-2-[(2-anilinopyrimidin-4-yl)amino]-N-(4-methoxyphenyl)-4-methylpentanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[(2-anilinopyrimidin-4-yl)amino]-N-(4-methoxyphenyl)-4-methylpentanamide;2,2,2-trifluoroacetic acid
PubChem CID44527776
Molecular FormulaC25H28F3N5O4
Molecular Weight519.52 g/mol
Exact Mass519.21
IUPAC Name(2S)-2-[(2-anilinopyrimidin-4-yl)amino]-N-(4-methoxyphenyl)-4-methylpentanamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(NC(=O)[C@H](CC(C)C)Nc2ccnc(Nc3ccccc3)n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H27N5O2.C2HF3O2/c1-16(2)15-20(22(29)25-18-9-11-19(30-3)12-10-18)27-21-13-14-24-23(28-21)26-17-7-5-4-6-8-17;3-2(4,5)1(6)7/h4-14,16,20H,15H2,1-3H3,(H,25,29)(H2,24,26,27,28);(H,6,7)/t20-;/m0./s1
InChIKeyVZFKGQDAVXQUJX-BDQAORGHSA-N
XLogP5.33
TPSA125.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.52
LogP ≤ 55.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-anilinopyrimidin-4-yl)amino]-N-(4-methoxyphenyl)-4-methylpentanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[(2-anilinopyrimidin-4-yl)amino]-N-(4-methoxyphenyl)-4-methylpentanamide;2,2,2-trifluoroacetic acid (CID 44527776) is (2S)-2-[(2-anilinopyrimidin-4-yl)amino]-N-(4-methoxyphenyl)-4-methylpentanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[(2-anilinopyrimidin-4-yl)amino]-N-(4-methoxyphenyl)-4-methylpentanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[(2-anilinopyrimidin-4-yl)amino]-N-(4-methoxyphenyl)-4-methylpentanamide;2,2,2-trifluoroacetic acid is COc1ccc(NC(=O)[C@H](CC(C)C)Nc2ccnc(Nc3ccccc3)n2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-[(2-anilinopyrimidin-4-yl)amino]-N-(4-methoxyphenyl)-4-methylpentanamide;2,2,2-trifluoroacetic acid?
The InChIKey is VZFKGQDAVXQUJX-BDQAORGHSA-N. The full InChI is InChI=1S/C23H27N5O2.C2HF3O2/c1-16(2)15-20(22(29)25-18-9-11-19(30-3)12-10-18)27-21-13-14-24-23(28-21)26-17-7-5-4-6-8-17;3-2(4,5)1(6)7/h4-14,16,20H,15H2,1-3H3,(H,25,29)(H2,24,26,27,28);(H,6,7)/t20-;/m0./s1.
What are the key properties of (2S)-2-[(2-anilinopyrimidin-4-yl)amino]-N-(4-methoxyphenyl)-4-methylpentanamide;2,2,2-trifluoroacetic acid?
(2S)-2-[(2-anilinopyrimidin-4-yl)amino]-N-(4-methoxyphenyl)-4-methylpentanamide;2,2,2-trifluoroacetic acid has a molecular weight of 519.52 g/mol, XLogP of 5.33, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-anilinopyrimidin-4-yl)amino]-N-(4-methoxyphenyl)-4-methylpentanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).