(2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid

C30H29F4N5O3 — CID 44527855

About (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid

(2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 44527855) has the molecular formula C30H29F4N5O3 and a molecular weight of 583.59 g/mol. Its IUPAC name is (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44527855
• Molecular Formula: C30H29F4N5O3
• Molecular Weight: 583.59 g/mol
• Exact Mass: 583.22
• IUPAC Name: (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc(N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2)nc(NCCc2ccc(F)cc2)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H28FN5O.C2HF3O2/c1-20-18-26(34-28(31-20)30-17-16-21-12-14-23(29)15-13-21)33-25(19-22-8-4-2-5-9-22)27(35)32-24-10-6-3-7-11-24;3-2(4,5)1(6)7/h2-15,18,25H,16-17,19H2,1H3,(H,32,35)(H2,30,31,33,34);(H,6,7)/t25-;/m0./s1
• InChIKey: CQRPFTMBCNLAGF-UQIIZPHYSA-N
• XLogP: 5.87
• TPSA: 116.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.59
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid (CID 44527855) is (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid is Cc1cc(N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2)nc(NCCc2ccc(F)cc2)n1.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid?

The InChIKey is CQRPFTMBCNLAGF-UQIIZPHYSA-N. The full InChI is InChI=1S/C28H28FN5O.C2HF3O2/c1-20-18-26(34-28(31-20)30-17-16-21-12-14-23(29)15-13-21)33-25(19-22-8-4-2-5-9-22)27(35)32-24-10-6-3-7-11-24;3-2(4,5)1(6)7/h2-15,18,25H,16-17,19H2,1H3,(H,32,35)(H2,30,31,33,34);(H,6,7)/t25-;/m0./s1.

What are the key properties of (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid?

(2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 583.59 g/mol, XLogP of 5.87, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).