4-[2-[(3R,5S)-3,5-dihydroxycyclohexyl]oxy-4-fluoroanilino]-N-[3-(dimethylamino)propyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide;2,2,2-trifluoroacetic acid

C27H33F4N5O6S — CID 162314721

About 4-[2-[(3R,5S)-3,5-dihydroxycyclohexyl]oxy-4-fluoroanilino]-N-[3-(dimethylamino)propyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide;2,2,2-trifluoroacetic acid

4-[2-[(3R,5S)-3,5-dihydroxycyclohexyl]oxy-4-fluoroanilino]-N-[3-(dimethylamino)propyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 162314721) has the molecular formula C27H33F4N5O6S and a molecular weight of 631.65 g/mol. Its IUPAC name is 4-[2-[(3R,5S)-3,5-dihydroxycyclohexyl]oxy-4-fluoroanilino]-N-[3-(dimethylamino)propyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[2-[(3R,5S)-3,5-dihydroxycyclohexyl]oxy-4-fluoroanilino]-N-[3-(dimethylamino)propyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 162314721
• Molecular Formula: C27H33F4N5O6S
• Molecular Weight: 631.65 g/mol
• Exact Mass: 631.21
• IUPAC Name: 4-[2-[(3R,5S)-3,5-dihydroxycyclohexyl]oxy-4-fluoroanilino]-N-[3-(dimethylamino)propyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3ccc(F)cc3OC3C[C@@H](O)C[C@@H](O)C3)c12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H32FN5O4S.C2HF3O2/c1-14-21-23(28-13-29-25(21)36-22(14)24(34)27-7-4-8-31(2)3)30-19-6-5-15(26)9-20(19)35-18-11-16(32)10-17(33)12-18;3-2(4,5)1(6)7/h5-6,9,13,16-18,32-33H,4,7-8,10-12H2,1-3H3,(H,27,34)(H,28,29,30);(H,6,7)/t16-,17+,18?
• InChIKey: YQGCBLLGHSDRBA-IESHXZMMSA-N
• XLogP: 3.85
• TPSA: 157.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.65
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3R,5S)-3,5-dihydroxycyclohexyl]oxy-4-fluoroanilino]-N-[3-(dimethylamino)propyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[2-[(3R,5S)-3,5-dihydroxycyclohexyl]oxy-4-fluoroanilino]-N-[3-(dimethylamino)propyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide;2,2,2-trifluoroacetic acid (CID 162314721) is 4-[2-[(3R,5S)-3,5-dihydroxycyclohexyl]oxy-4-fluoroanilino]-N-[3-(dimethylamino)propyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[2-[(3R,5S)-3,5-dihydroxycyclohexyl]oxy-4-fluoroanilino]-N-[3-(dimethylamino)propyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[2-[(3R,5S)-3,5-dihydroxycyclohexyl]oxy-4-fluoroanilino]-N-[3-(dimethylamino)propyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide;2,2,2-trifluoroacetic acid is Cc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3ccc(F)cc3OC3C[C@@H](O)C[C@@H](O)C3)c12.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[2-[(3R,5S)-3,5-dihydroxycyclohexyl]oxy-4-fluoroanilino]-N-[3-(dimethylamino)propyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is YQGCBLLGHSDRBA-IESHXZMMSA-N. The full InChI is InChI=1S/C25H32FN5O4S.C2HF3O2/c1-14-21-23(28-13-29-25(21)36-22(14)24(34)27-7-4-8-31(2)3)30-19-6-5-15(26)9-20(19)35-18-11-16(32)10-17(33)12-18;3-2(4,5)1(6)7/h5-6,9,13,16-18,32-33H,4,7-8,10-12H2,1-3H3,(H,27,34)(H,28,29,30);(H,6,7)/t16-,17+,18?;.

What are the key properties of 4-[2-[(3R,5S)-3,5-dihydroxycyclohexyl]oxy-4-fluoroanilino]-N-[3-(dimethylamino)propyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide;2,2,2-trifluoroacetic acid?

4-[2-[(3R,5S)-3,5-dihydroxycyclohexyl]oxy-4-fluoroanilino]-N-[3-(dimethylamino)propyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 631.65 g/mol, XLogP of 3.85, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(3R,5S)-3,5-dihydroxycyclohexyl]oxy-4-fluoroanilino]-N-[3-(dimethylamino)propyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162314721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).