(2S)-N-cyclopentyl-2-[[6-methyl-2-(3-propan-2-yloxypropylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid

C27H38F3N5O4 — CID 44527917

About (2S)-N-cyclopentyl-2-[[6-methyl-2-(3-propan-2-yloxypropylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid

(2S)-N-cyclopentyl-2-[[6-methyl-2-(3-propan-2-yloxypropylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 44527917) has the molecular formula C27H38F3N5O4 and a molecular weight of 553.63 g/mol. Its IUPAC name is (2S)-N-cyclopentyl-2-[[6-methyl-2-(3-propan-2-yloxypropylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-N-cyclopentyl-2-[[6-methyl-2-(3-propan-2-yloxypropylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44527917
• Molecular Formula: C27H38F3N5O4
• Molecular Weight: 553.63 g/mol
• Exact Mass: 553.29
• IUPAC Name: (2S)-N-cyclopentyl-2-[[6-methyl-2-(3-propan-2-yloxypropylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)nc(NCCCOC(C)C)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H37N5O2.C2HF3O2/c1-18(2)32-15-9-14-26-25-27-19(3)16-23(30-25)29-22(17-20-10-5-4-6-11-20)24(31)28-21-12-7-8-13-21;3-2(4,5)1(6)7/h4-6,10-11,16,18,21-22H,7-9,12-15,17H2,1-3H3,(H,28,31)(H2,26,27,29,30);(H,6,7)/t22-;/m0./s1
• InChIKey: AJLAPALUDNOOOR-FTBISJDPSA-N
• XLogP: 4.73
• TPSA: 125.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.63
LogP ≤ 5	4.73
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)-N-cyclopentyl-2-[[6-methyl-2-(3-propan-2-yloxypropylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-N-cyclopentyl-2-[[6-methyl-2-(3-propan-2-yloxypropylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid (CID 44527917) is (2S)-N-cyclopentyl-2-[[6-methyl-2-(3-propan-2-yloxypropylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-N-cyclopentyl-2-[[6-methyl-2-(3-propan-2-yloxypropylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-N-cyclopentyl-2-[[6-methyl-2-(3-propan-2-yloxypropylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid is Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)nc(NCCCOC(C)C)n1.O=C(O)C(F)(F)F.

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

The InChIKey is AJLAPALUDNOOOR-FTBISJDPSA-N. The full InChI is InChI=1S/C25H37N5O2.C2HF3O2/c1-18(2)32-15-9-14-26-25-27-19(3)16-23(30-25)29-22(17-20-10-5-4-6-11-20)24(31)28-21-12-7-8-13-21;3-2(4,5)1(6)7/h4-6,10-11,16,18,21-22H,7-9,12-15,17H2,1-3H3,(H,28,31)(H2,26,27,29,30);(H,6,7)/t22-;/m0./s1.

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

(2S)-N-cyclopentyl-2-[[6-methyl-2-(3-propan-2-yloxypropylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 553.63 g/mol, XLogP of 4.73, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclopentyl-2-[[6-methyl-2-(3-propan-2-yloxypropylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).