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

C26H35F4N5O3 — CID 44527857

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

(2S)-N-cyclopentyl-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-4-methylpentanamide;2,2,2-trifluoroacetic acid (PubChem CID 44527857) has the molecular formula C26H35F4N5O3 and a molecular weight of 541.59 g/mol. Its IUPAC name is (2S)-N-cyclopentyl-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-4-methylpentanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-N-cyclopentyl-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-4-methylpentanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44527857
• Molecular Formula: C26H35F4N5O3
• Molecular Weight: 541.59 g/mol
• Exact Mass: 541.27
• IUPAC Name: (2S)-N-cyclopentyl-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-4-methylpentanamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc(N[C@@H](CC(C)C)C(=O)NC2CCCC2)nc(NCCc2ccc(F)cc2)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H34FN5O.C2HF3O2/c1-16(2)14-21(23(31)28-20-6-4-5-7-20)29-22-15-17(3)27-24(30-22)26-13-12-18-8-10-19(25)11-9-18;3-2(4,5)1(6)7/h8-11,15-16,20-21H,4-7,12-14H2,1-3H3,(H,28,31)(H2,26,27,29,30);(H,6,7)/t21-;/m0./s1
• InChIKey: DHZBAUOIPVWTLR-BOXHHOBZSA-N
• XLogP: 5.10
• TPSA: 116.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.59
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-N-cyclopentyl-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-4-methylpentanamide;2,2,2-trifluoroacetic acid (CID 44527857) is (2S)-N-cyclopentyl-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-4-methylpentanamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for (2S)-N-cyclopentyl-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-4-methylpentanamide;2,2,2-trifluoroacetic acid is Cc1cc(N[C@@H](CC(C)C)C(=O)NC2CCCC2)nc(NCCc2ccc(F)cc2)n1.O=C(O)C(F)(F)F.

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

The InChIKey is DHZBAUOIPVWTLR-BOXHHOBZSA-N. The full InChI is InChI=1S/C24H34FN5O.C2HF3O2/c1-16(2)14-21(23(31)28-20-6-4-5-7-20)29-22-15-17(3)27-24(30-22)26-13-12-18-8-10-19(25)11-9-18;3-2(4,5)1(6)7/h8-11,15-16,20-21H,4-7,12-14H2,1-3H3,(H,28,31)(H2,26,27,29,30);(H,6,7)/t21-;/m0./s1.

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

(2S)-N-cyclopentyl-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-4-methylpentanamide;2,2,2-trifluoroacetic acid has a molecular weight of 541.59 g/mol, XLogP of 5.10, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclopentyl-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-4-methylpentanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).