(2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid

C30H30F3N5O3 — CID 44527972

IUPAC(2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CNC(=O)[C@H](Cc2ccccc2)Nc2cc(C)nc(Nc3ccccc3)n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H29N5O.C2HF3O2/c1-20-13-15-23(16-14-20)19-29-27(34)25(18-22-9-5-3-6-10-22)32-26-17-21(2)30-28(33-26)31-24-11-7-4-8-12-24;3-2(4,5)1(6)7/h3-17,25H,18-19H2,1-2H3,(H,29,34)(H2,30,31,32,33);(H,6,7)/t25-;/m0./s1
InChIKeyXQPGBBPIPYRHGU-UQIIZPHYSA-N
MW565.60 g/mol
LogP5.81
Rot. Bonds9

About (2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid

(2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 44527972) has the molecular formula C30H30F3N5O3 and a molecular weight of 565.60 g/mol. Its IUPAC name is (2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
PubChem CID44527972
Molecular FormulaC30H30F3N5O3
Molecular Weight565.60 g/mol
Exact Mass565.23
IUPAC Name(2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CNC(=O)[C@H](Cc2ccccc2)Nc2cc(C)nc(Nc3ccccc3)n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H29N5O.C2HF3O2/c1-20-13-15-23(16-14-20)19-29-27(34)25(18-22-9-5-3-6-10-22)32-26-17-21(2)30-28(33-26)31-24-11-7-4-8-12-24;3-2(4,5)1(6)7/h3-17,25H,18-19H2,1-2H3,(H,29,34)(H2,30,31,32,33);(H,6,7)/t25-;/m0./s1
InChIKeyXQPGBBPIPYRHGU-UQIIZPHYSA-N
XLogP5.81
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.60
LogP ≤ 55.81
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]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid (CID 44527972) is (2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid is Cc1ccc(CNC(=O)[C@H](Cc2ccccc2)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-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
The InChIKey is XQPGBBPIPYRHGU-UQIIZPHYSA-N. The full InChI is InChI=1S/C28H29N5O.C2HF3O2/c1-20-13-15-23(16-14-20)19-29-27(34)25(18-22-9-5-3-6-10-22)32-26-17-21(2)30-28(33-26)31-24-11-7-4-8-12-24;3-2(4,5)1(6)7/h3-17,25H,18-19H2,1-2H3,(H,29,34)(H2,30,31,32,33);(H,6,7)/t25-;/m0./s1.
What are the key properties of (2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
(2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 565.60 g/mol, XLogP of 5.81, 9 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]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).