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

C31H31F4N5O3 — CID 44528062

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

(2S)-N-[(3-fluorophenyl)methyl]-2-[[6-methyl-2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 44528062) has the molecular formula C31H31F4N5O3 and a molecular weight of 597.61 g/mol. Its IUPAC name is (2S)-N-[(3-fluorophenyl)methyl]-2-[[6-methyl-2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-N-[(3-fluorophenyl)methyl]-2-[[6-methyl-2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44528062
• Molecular Formula: C31H31F4N5O3
• Molecular Weight: 597.61 g/mol
• Exact Mass: 597.24
• IUPAC Name: (2S)-N-[(3-fluorophenyl)methyl]-2-[[6-methyl-2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCc2cccc(F)c2)nc(NCc2ccccc2C)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H30FN5O.C2HF3O2/c1-20-9-6-7-13-24(20)19-32-29-33-21(2)15-27(35-29)34-26(17-22-10-4-3-5-11-22)28(36)31-18-23-12-8-14-25(30)16-23;3-2(4,5)1(6)7/h3-16,26H,17-19H2,1-2H3,(H,31,36)(H2,32,33,34,35);(H,6,7)/t26-;/m0./s1
• InChIKey: UHQDWJPPTMDXPV-SNYZSRNZSA-N
• XLogP: 5.82
• TPSA: 116.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.61
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(3-fluorophenyl)methyl]-2-[[6-methyl-2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid (CID 44528062) is (2S)-N-[(3-fluorophenyl)methyl]-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-[(3-fluorophenyl)methyl]-2-[[6-methyl-2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-N-[(3-fluorophenyl)methyl]-2-[[6-methyl-2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid is Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCc2cccc(F)c2)nc(NCc2ccccc2C)n1.O=C(O)C(F)(F)F.

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

The InChIKey is UHQDWJPPTMDXPV-SNYZSRNZSA-N. The full InChI is InChI=1S/C29H30FN5O.C2HF3O2/c1-20-9-6-7-13-24(20)19-32-29-33-21(2)15-27(35-29)34-26(17-22-10-4-3-5-11-22)28(36)31-18-23-12-8-14-25(30)16-23;3-2(4,5)1(6)7/h3-16,26H,17-19H2,1-2H3,(H,31,36)(H2,32,33,34,35);(H,6,7)/t26-;/m0./s1.

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

(2S)-N-[(3-fluorophenyl)methyl]-2-[[6-methyl-2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 597.61 g/mol, XLogP of 5.82, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3-fluorophenyl)methyl]-2-[[6-methyl-2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44528062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).