N-[3-[[5-cyclopropyl-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

C27H31F3N6O4S — CID 159951797

About N-[3-[[5-cyclopropyl-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

N-[3-[[5-cyclopropyl-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 159951797) has the molecular formula C27H31F3N6O4S and a molecular weight of 592.64 g/mol. Its IUPAC name is N-[3-[[5-cyclopropyl-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[3-[[5-cyclopropyl-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 159951797
• Molecular Formula: C27H31F3N6O4S
• Molecular Weight: 592.64 g/mol
• Exact Mass: 592.21
• IUPAC Name: N-[3-[[5-cyclopropyl-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(NCCCNc1nc(Nc2cccc(N3CCOCC3)c2)ncc1C1CC1)c1cccs1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H30N6O2S.C2HF3O2/c32-24(22-6-2-15-34-22)27-10-3-9-26-23-21(18-7-8-18)17-28-25(30-23)29-19-4-1-5-20(16-19)31-11-13-33-14-12-31;3-2(4,5)1(6)7/h1-2,4-6,15-18H,3,7-14H2,(H,27,32)(H2,26,28,29,30);(H,6,7)
• InChIKey: OCFBVQSUQXQDIP-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 128.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.64
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-cyclopropyl-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[3-[[5-cyclopropyl-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 159951797) is N-[3-[[5-cyclopropyl-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[3-[[5-cyclopropyl-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[3-[[5-cyclopropyl-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCCCNc1nc(Nc2cccc(N3CCOCC3)c2)ncc1C1CC1)c1cccs1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[3-[[5-cyclopropyl-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is OCFBVQSUQXQDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O2S.C2HF3O2/c32-24(22-6-2-15-34-22)27-10-3-9-26-23-21(18-7-8-18)17-28-25(30-23)29-19-4-1-5-20(16-19)31-11-13-33-14-12-31;3-2(4,5)1(6)7/h1-2,4-6,15-18H,3,7-14H2,(H,27,32)(H2,26,28,29,30);(H,6,7).

What are the key properties of N-[3-[[5-cyclopropyl-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

N-[3-[[5-cyclopropyl-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 592.64 g/mol, XLogP of 4.86, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-cyclopropyl-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159951797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).