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

C30H37F4N5O4 — CID 44527988

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

(2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide;2,2,2-trifluoroacetic acid (PubChem CID 44527988) has the molecular formula C30H37F4N5O4 and a molecular weight of 607.65 g/mol. Its IUPAC name is (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44527988
• Molecular Formula: C30H37F4N5O4
• Molecular Weight: 607.65 g/mol
• Exact Mass: 607.28
• IUPAC Name: (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCCCOC(C)C)nc(NCCc2ccc(F)cc2)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H36FN5O2.C2HF3O2/c1-20(2)36-17-7-15-30-27(35)25(19-23-8-5-4-6-9-23)33-26-18-21(3)32-28(34-26)31-16-14-22-10-12-24(29)13-11-22;3-2(4,5)1(6)7/h4-6,8-13,18,20,25H,7,14-17,19H2,1-3H3,(H,30,35)(H2,31,32,33,34);(H,6,7)/t25-;/m0./s1
• InChIKey: QHUNQQZKOLDHKX-UQIIZPHYSA-N
• XLogP: 5.17
• TPSA: 125.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.65
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide;2,2,2-trifluoroacetic acid (CID 44527988) is (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide;2,2,2-trifluoroacetic acid is Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCCCOC(C)C)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]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide;2,2,2-trifluoroacetic acid?

The InChIKey is QHUNQQZKOLDHKX-UQIIZPHYSA-N. The full InChI is InChI=1S/C28H36FN5O2.C2HF3O2/c1-20(2)36-17-7-15-30-27(35)25(19-23-8-5-4-6-9-23)33-26-18-21(3)32-28(34-26)31-16-14-22-10-12-24(29)13-11-22;3-2(4,5)1(6)7/h4-6,8-13,18,20,25H,7,14-17,19H2,1-3H3,(H,30,35)(H2,31,32,33,34);(H,6,7)/t25-;/m0./s1.

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

(2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 607.65 g/mol, XLogP of 5.17, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).