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

C32H34F3N5O3 — CID 44527827

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

(2S)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid (PubChem CID 44527827) has the molecular formula C32H34F3N5O3 and a molecular weight of 593.65 g/mol. Its IUPAC name is (2S)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44527827
• Molecular Formula: C32H34F3N5O3
• Molecular Weight: 593.65 g/mol
• Exact Mass: 593.26
• IUPAC Name: (2S)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCCc2ccccc2)nc(NCCc2ccccc2)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H33N5O.C2HF3O2/c1-23-21-28(35-30(33-23)32-20-18-25-13-7-3-8-14-25)34-27(22-26-15-9-4-10-16-26)29(36)31-19-17-24-11-5-2-6-12-24;3-2(4,5)1(6)7/h2-16,21,27H,17-20,22H2,1H3,(H,31,36)(H2,32,33,34,35);(H,6,7)/t27-;/m0./s1
• InChIKey: RQHSFXDXNCCBQU-YCBFMBTMSA-N
• XLogP: 5.46
• TPSA: 116.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.65
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid (CID 44527827) is (2S)-2-[[6-methyl-2-(2-phenylethylamino)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-(2-phenylethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid is Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCCc2ccccc2)nc(NCCc2ccccc2)n1.O=C(O)C(F)(F)F.

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

The InChIKey is RQHSFXDXNCCBQU-YCBFMBTMSA-N. The full InChI is InChI=1S/C30H33N5O.C2HF3O2/c1-23-21-28(35-30(33-23)32-20-18-25-13-7-3-8-14-25)34-27(22-26-15-9-4-10-16-26)29(36)31-19-17-24-11-5-2-6-12-24;3-2(4,5)1(6)7/h2-16,21,27H,17-20,22H2,1H3,(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-(2-phenylethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid?

(2S)-2-[[6-methyl-2-(2-phenylethylamino)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 5.46, 12 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-(2-phenylethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).