(2S)-2-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid

C32H34F3N5O3 — CID 44528034

About (2S)-2-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid

(2S)-2-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid (PubChem CID 44528034) has the molecular formula C32H34F3N5O3 and a molecular weight of 593.65 g/mol. Its IUPAC name is (2S)-2-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-2-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44528034
• Molecular Formula: C32H34F3N5O3
• Molecular Weight: 593.65 g/mol
• Exact Mass: 593.26
• IUPAC Name: (2S)-2-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1cccc(CNc2nc(C)cc(N[C@@H](Cc3ccccc3)C(=O)NCCc3ccccc3)n2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H33N5O.C2HF3O2/c1-22-10-9-15-26(18-22)21-32-30-33-23(2)19-28(35-30)34-27(20-25-13-7-4-8-14-25)29(36)31-17-16-24-11-5-3-6-12-24;3-2(4,5)1(6)7/h3-15,18-19,27H,16-17,20-21H2,1-2H3,(H,31,36)(H2,32,33,34,35);(H,6,7)/t27-;/m0./s1
• InChIKey: YGLUCKVLPZUHPU-YCBFMBTMSA-N
• XLogP: 5.72
• TPSA: 116.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.65
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-2-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid (CID 44528034) is (2S)-2-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-2-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-2-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid is Cc1cccc(CNc2nc(C)cc(N[C@@H](Cc3ccccc3)C(=O)NCCc3ccccc3)n2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-2-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid?

The InChIKey is YGLUCKVLPZUHPU-YCBFMBTMSA-N. The full InChI is InChI=1S/C30H33N5O.C2HF3O2/c1-22-10-9-15-26(18-22)21-32-30-33-23(2)19-28(35-30)34-27(20-25-13-7-4-8-14-25)29(36)31-17-16-24-11-5-3-6-12-24;3-2(4,5)1(6)7/h3-15,18-19,27H,16-17,20-21H2,1-2H3,(H,31,36)(H2,32,33,34,35);(H,6,7)/t27-;/m0./s1.

What are the key properties of (2S)-2-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid?

(2S)-2-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 593.65 g/mol, XLogP of 5.72, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44528034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).