(2S)-2-[[5-fluoro-2-[2-(2-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid

C32H33F4N5O4 — CID 44528144

About (2S)-2-[[5-fluoro-2-[2-(2-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid

(2S)-2-[[5-fluoro-2-[2-(2-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid (PubChem CID 44528144) has the molecular formula C32H33F4N5O4 and a molecular weight of 627.64 g/mol. Its IUPAC name is (2S)-2-[[5-fluoro-2-[2-(2-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-2-[[5-fluoro-2-[2-(2-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44528144
• Molecular Formula: C32H33F4N5O4
• Molecular Weight: 627.64 g/mol
• Exact Mass: 627.25
• IUPAC Name: (2S)-2-[[5-fluoro-2-[2-(2-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid
• SMILES: COc1ccccc1CCNc1ncc(F)c(N[C@@H](Cc2ccccc2)C(=O)NCCc2ccccc2)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H32FN5O2.C2HF3O2/c1-38-27-15-9-8-14-24(27)17-19-33-30-34-21-25(31)28(36-30)35-26(20-23-12-6-3-7-13-23)29(37)32-18-16-22-10-4-2-5-11-22;3-2(4,5)1(6)7/h2-15,21,26H,16-20H2,1H3,(H,32,37)(H2,33,34,35,36);(H,6,7)/t26-;/m0./s1
• InChIKey: MRMNJEOGWRGCHM-SNYZSRNZSA-N
• XLogP: 5.29
• TPSA: 125.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.64
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-fluoro-2-[2-(2-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-2-[[5-fluoro-2-[2-(2-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid (CID 44528144) is (2S)-2-[[5-fluoro-2-[2-(2-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-2-[[5-fluoro-2-[2-(2-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-2-[[5-fluoro-2-[2-(2-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid is COc1ccccc1CCNc1ncc(F)c(N[C@@H](Cc2ccccc2)C(=O)NCCc2ccccc2)n1.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-2-[[5-fluoro-2-[2-(2-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid?

The InChIKey is MRMNJEOGWRGCHM-SNYZSRNZSA-N. The full InChI is InChI=1S/C30H32FN5O2.C2HF3O2/c1-38-27-15-9-8-14-24(27)17-19-33-30-34-21-25(31)28(36-30)35-26(20-23-12-6-3-7-13-23)29(37)32-18-16-22-10-4-2-5-11-22;3-2(4,5)1(6)7/h2-15,21,26H,16-20H2,1H3,(H,32,37)(H2,33,34,35,36);(H,6,7)/t26-;/m0./s1.

What are the key properties of (2S)-2-[[5-fluoro-2-[2-(2-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid?

(2S)-2-[[5-fluoro-2-[2-(2-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 627.64 g/mol, XLogP of 5.29, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-fluoro-2-[2-(2-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44528144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).