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

C31H32F3N5O4 — CID 44528064

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

(2S)-N-(4-methoxyphenyl)-2-[[6-methyl-2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 44528064) has the molecular formula C31H32F3N5O4 and a molecular weight of 595.62 g/mol. Its IUPAC name is (2S)-N-(4-methoxyphenyl)-2-[[6-methyl-2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-N-(4-methoxyphenyl)-2-[[6-methyl-2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44528064
• Molecular Formula: C31H32F3N5O4
• Molecular Weight: 595.62 g/mol
• Exact Mass: 595.24
• IUPAC Name: (2S)-N-(4-methoxyphenyl)-2-[[6-methyl-2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(NC(=O)[C@H](Cc2ccccc2)Nc2cc(C)nc(NCc3ccccc3C)n2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H31N5O2.C2HF3O2/c1-20-9-7-8-12-23(20)19-30-29-31-21(2)17-27(34-29)33-26(18-22-10-5-4-6-11-22)28(35)32-24-13-15-25(36-3)16-14-24;3-2(4,5)1(6)7/h4-17,26H,18-19H2,1-3H3,(H,32,35)(H2,30,31,33,34);(H,6,7)/t26-;/m0./s1
• InChIKey: OJOIEIOUHMPQRR-SNYZSRNZSA-N
• XLogP: 6.01
• TPSA: 125.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.62
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-N-(4-methoxyphenyl)-2-[[6-methyl-2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid (CID 44528064) is (2S)-N-(4-methoxyphenyl)-2-[[6-methyl-2-[(2-methylphenyl)methylamino]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-methylphenyl)methylamino]pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-N-(4-methoxyphenyl)-2-[[6-methyl-2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid is COc1ccc(NC(=O)[C@H](Cc2ccccc2)Nc2cc(C)nc(NCc3ccccc3C)n2)cc1.O=C(O)C(F)(F)F.

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

The InChIKey is OJOIEIOUHMPQRR-SNYZSRNZSA-N. The full InChI is InChI=1S/C29H31N5O2.C2HF3O2/c1-20-9-7-8-12-23(20)19-30-29-31-21(2)17-27(34-29)33-26(18-22-10-5-4-6-11-22)28(35)32-24-13-15-25(36-3)16-14-24;3-2(4,5)1(6)7/h4-17,26H,18-19H2,1-3H3,(H,32,35)(H2,30,31,33,34);(H,6,7)/t26-;/m0./s1.

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

(2S)-N-(4-methoxyphenyl)-2-[[6-methyl-2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 595.62 g/mol, XLogP of 6.01, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(4-methoxyphenyl)-2-[[6-methyl-2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44528064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).