3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[3,2-d]pyrimidine-6-carboxylic acid;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone;4-chlorothieno[3,2-d]pyrimidine-6-carboxylic acid

C52H47ClF9N13O6S3 — CID 164996678

About 3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[3,2-d]pyrimidine-6-carboxylic acid;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone;4-chlorothieno[3,2-d]pyrimidine-6-carboxylic acid

3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[3,2-d]pyrimidine-6-carboxylic acid;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone;4-chlorothieno[3,2-d]pyrimidine-6-carboxylic acid (PubChem CID 164996678) has the molecular formula C52H47ClF9N13O6S3 and a molecular weight of 1252.67 g/mol. Its IUPAC name is 3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[3,2-d]pyrimidine-6-carboxylic acid;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone;4-chlorothieno[3,2-d]pyrimidine-6-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[3,2-d]pyrimidine-6-carboxylic acid;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone;4-chlorothieno[3,2-d]pyrimidine-6-carboxylic acid
• PubChem CID: 164996678
• Molecular Formula: C52H47ClF9N13O6S3
• Molecular Weight: 1252.67 g/mol
• Exact Mass: 1251.25
• IUPAC Name: 3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[3,2-d]pyrimidine-6-carboxylic acid;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone;4-chlorothieno[3,2-d]pyrimidine-6-carboxylic acid
• SMILES: C[C@@H](N)c1cc(N)cc(C(F)(F)F)c1.C[C@@H](Nc1ncnc2cc(C(=O)N3CCOCC3)sc12)c1cc(N)cc(C(F)(F)F)c1.C[C@@H](Nc1ncnc2cc(C(=O)O)sc12)c1cc(N)cc(C(F)(F)F)c1.O=C(O)c1cc2ncnc(Cl)c2s1
• InChI: InChI=1S/C20H20F3N5O2S.C16H13F3N4O2S.C9H11F3N2.C7H3ClN2O2S/c1-11(12-6-13(20(21,22)23)8-14(24)7-12)27-18-17-15(25-10-26-18)9-16(31-17)19(29)28-2-4-30-5-3-28;1-7(8-2-9(16(17,18)19)4-10(20)3-8)23-14-13-11(21-6-22-14)5-12(26-13)15(24)25;1-5(13)6-2-7(9(10,11)12)4-8(14)3-6;8-6-5-3(9-2-10-6)1-4(13-5)7(11)12/h6-11H,2-5,24H2,1H3,(H,25,26,27);2-7H,20H2,1H3,(H,24,25)(H,21,22,23);2-5H,13-14H2,1H3;1-2H,(H,11,12)/t11-;7-;5-;/m111./s1
• InChIKey: HQPFVGOEAKYWDZ-ONDJHHOYSA-N
• XLogP: 12.45
• TPSA: 309.62 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1252.67
LogP ≤ 5	12.45
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[3,2-d]pyrimidine-6-carboxylic acid;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone;4-chlorothieno[3,2-d]pyrimidine-6-carboxylic acid?

The IUPAC name of 3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[3,2-d]pyrimidine-6-carboxylic acid;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone;4-chlorothieno[3,2-d]pyrimidine-6-carboxylic acid (CID 164996678) is 3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[3,2-d]pyrimidine-6-carboxylic acid;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone;4-chlorothieno[3,2-d]pyrimidine-6-carboxylic acid.

What is the SMILES notation for 3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[3,2-d]pyrimidine-6-carboxylic acid;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone;4-chlorothieno[3,2-d]pyrimidine-6-carboxylic acid?

The canonical SMILES for 3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[3,2-d]pyrimidine-6-carboxylic acid;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone;4-chlorothieno[3,2-d]pyrimidine-6-carboxylic acid is C[C@@H](N)c1cc(N)cc(C(F)(F)F)c1.C[C@@H](Nc1ncnc2cc(C(=O)N3CCOCC3)sc12)c1cc(N)cc(C(F)(F)F)c1.C[C@@H](Nc1ncnc2cc(C(=O)O)sc12)c1cc(N)cc(C(F)(F)F)c1.O=C(O)c1cc2ncnc(Cl)c2s1.

What is the InChIKey of 3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[3,2-d]pyrimidine-6-carboxylic acid;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone;4-chlorothieno[3,2-d]pyrimidine-6-carboxylic acid?

The InChIKey is HQPFVGOEAKYWDZ-ONDJHHOYSA-N. The full InChI is InChI=1S/C20H20F3N5O2S.C16H13F3N4O2S.C9H11F3N2.C7H3ClN2O2S/c1-11(12-6-13(20(21,22)23)8-14(24)7-12)27-18-17-15(25-10-26-18)9-16(31-17)19(29)28-2-4-30-5-3-28;1-7(8-2-9(16(17,18)19)4-10(20)3-8)23-14-13-11(21-6-22-14)5-12(26-13)15(24)25;1-5(13)6-2-7(9(10,11)12)4-8(14)3-6;8-6-5-3(9-2-10-6)1-4(13-5)7(11)12/h6-11H,2-5,24H2,1H3,(H,25,26,27);2-7H,20H2,1H3,(H,24,25)(H,21,22,23);2-5H,13-14H2,1H3;1-2H,(H,11,12)/t11-;7-;5-;/m111./s1.

What are the key properties of 3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[3,2-d]pyrimidine-6-carboxylic acid;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone;4-chlorothieno[3,2-d]pyrimidine-6-carboxylic acid?

3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[3,2-d]pyrimidine-6-carboxylic acid;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone;4-chlorothieno[3,2-d]pyrimidine-6-carboxylic acid has a molecular weight of 1252.67 g/mol, XLogP of 12.45, 10 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[3,2-d]pyrimidine-6-carboxylic acid;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone;4-chlorothieno[3,2-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 164996678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).