(2S)-N-(4-methoxyphenyl)-2-[[6-methyl-2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid

C30H31F3N6O4 — CID 44527911

About (2S)-N-(4-methoxyphenyl)-2-[[6-methyl-2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid

(2S)-N-(4-methoxyphenyl)-2-[[6-methyl-2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 44527911) has the molecular formula C30H31F3N6O4 and a molecular weight of 596.61 g/mol. Its IUPAC name is (2S)-N-(4-methoxyphenyl)-2-[[6-methyl-2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-N-(4-methoxyphenyl)-2-[[6-methyl-2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44527911
• Molecular Formula: C30H31F3N6O4
• Molecular Weight: 596.61 g/mol
• Exact Mass: 596.24
• IUPAC Name: (2S)-N-(4-methoxyphenyl)-2-[[6-methyl-2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(NC(=O)[C@H](Cc2ccccc2)Nc2cc(C)nc(NCCc3cccnc3)n2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H30N6O2.C2HF3O2/c1-20-17-26(34-28(31-20)30-16-14-22-9-6-15-29-19-22)33-25(18-21-7-4-3-5-8-21)27(35)32-23-10-12-24(36-2)13-11-23;3-2(4,5)1(6)7/h3-13,15,17,19,25H,14,16,18H2,1-2H3,(H,32,35)(H2,30,31,33,34);(H,6,7)/t25-;/m0./s1
• InChIKey: ZHVYITONYCKGOI-UQIIZPHYSA-N
• XLogP: 5.14
• TPSA: 138.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.61
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-methoxyphenyl)-2-[[6-methyl-2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-N-(4-methoxyphenyl)-2-[[6-methyl-2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid (CID 44527911) is (2S)-N-(4-methoxyphenyl)-2-[[6-methyl-2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-N-(4-methoxyphenyl)-2-[[6-methyl-2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-N-(4-methoxyphenyl)-2-[[6-methyl-2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid is COc1ccc(NC(=O)[C@H](Cc2ccccc2)Nc2cc(C)nc(NCCc3cccnc3)n2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-N-(4-methoxyphenyl)-2-[[6-methyl-2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?

The InChIKey is ZHVYITONYCKGOI-UQIIZPHYSA-N. The full InChI is InChI=1S/C28H30N6O2.C2HF3O2/c1-20-17-26(34-28(31-20)30-16-14-22-9-6-15-29-19-22)33-25(18-21-7-4-3-5-8-21)27(35)32-23-10-12-24(36-2)13-11-23;3-2(4,5)1(6)7/h3-13,15,17,19,25H,14,16,18H2,1-2H3,(H,32,35)(H2,30,31,33,34);(H,6,7)/t25-;/m0./s1.

What are the key properties of (2S)-N-(4-methoxyphenyl)-2-[[6-methyl-2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?

(2S)-N-(4-methoxyphenyl)-2-[[6-methyl-2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 596.61 g/mol, XLogP of 5.14, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(4-methoxyphenyl)-2-[[6-methyl-2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).