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

C25H28F3N5O3 — CID 44527762

IUPAC(2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-4-methyl-N-phenylpentanamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(N[C@@H](CC(C)C)C(=O)Nc2ccccc2)nc(Nc2ccccc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H27N5O.C2HF3O2/c1-16(2)14-20(22(29)25-18-10-6-4-7-11-18)27-21-15-17(3)24-23(28-21)26-19-12-8-5-9-13-19;3-2(4,5)1(6)7/h4-13,15-16,20H,14H2,1-3H3,(H,25,29)(H2,24,26,27,28);(H,6,7)/t20-;/m0./s1
InChIKeyJIEZVGCMGYNPDK-BDQAORGHSA-N
MW503.53 g/mol
LogP5.63
Rot. Bonds8

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

(2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-4-methyl-N-phenylpentanamide;2,2,2-trifluoroacetic acid (PubChem CID 44527762) has the molecular formula C25H28F3N5O3 and a molecular weight of 503.53 g/mol. Its IUPAC name is (2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-4-methyl-N-phenylpentanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-4-methyl-N-phenylpentanamide;2,2,2-trifluoroacetic acid
PubChem CID44527762
Molecular FormulaC25H28F3N5O3
Molecular Weight503.53 g/mol
Exact Mass503.21
IUPAC Name(2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-4-methyl-N-phenylpentanamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(N[C@@H](CC(C)C)C(=O)Nc2ccccc2)nc(Nc2ccccc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H27N5O.C2HF3O2/c1-16(2)14-20(22(29)25-18-10-6-4-7-11-18)27-21-15-17(3)24-23(28-21)26-19-12-8-5-9-13-19;3-2(4,5)1(6)7/h4-13,15-16,20H,14H2,1-3H3,(H,25,29)(H2,24,26,27,28);(H,6,7)/t20-;/m0./s1
InChIKeyJIEZVGCMGYNPDK-BDQAORGHSA-N
XLogP5.63
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.53
LogP ≤ 55.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-4-methyl-N-phenylpentanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-4-methyl-N-phenylpentanamide;2,2,2-trifluoroacetic acid (CID 44527762) is (2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-4-methyl-N-phenylpentanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-4-methyl-N-phenylpentanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-4-methyl-N-phenylpentanamide;2,2,2-trifluoroacetic acid is Cc1cc(N[C@@H](CC(C)C)C(=O)Nc2ccccc2)nc(Nc2ccccc2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-4-methyl-N-phenylpentanamide;2,2,2-trifluoroacetic acid?
The InChIKey is JIEZVGCMGYNPDK-BDQAORGHSA-N. The full InChI is InChI=1S/C23H27N5O.C2HF3O2/c1-16(2)14-20(22(29)25-18-10-6-4-7-11-18)27-21-15-17(3)24-23(28-21)26-19-12-8-5-9-13-19;3-2(4,5)1(6)7/h4-13,15-16,20H,14H2,1-3H3,(H,25,29)(H2,24,26,27,28);(H,6,7)/t20-;/m0./s1.
What are the key properties of (2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-4-methyl-N-phenylpentanamide;2,2,2-trifluoroacetic acid?
(2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-4-methyl-N-phenylpentanamide;2,2,2-trifluoroacetic acid has a molecular weight of 503.53 g/mol, XLogP of 5.63, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-4-methyl-N-phenylpentanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).