4-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl 2-[4-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]acetate;4-chloro-[1]benzothiolo[2,3-d]pyrimidine;N-(4-ethylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid

C79H94ClF3N14O6S4 — CID 157111084

About 4-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl 2-[4-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]acetate;4-chloro-[1]benzothiolo[2,3-d]pyrimidine;N-(4-ethylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid

4-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl 2-[4-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]acetate;4-chloro-[1]benzothiolo[2,3-d]pyrimidine;N-(4-ethylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 157111084) has the molecular formula C79H94ClF3N14O6S4 and a molecular weight of 1556.43 g/mol. Its IUPAC name is 4-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl 2-[4-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]acetate;4-chloro-[1]benzothiolo[2,3-d]pyrimidine;N-(4-ethylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl 2-[4-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]acetate;4-chloro-[1]benzothiolo[2,3-d]pyrimidine;N-(4-ethylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 157111084
• Molecular Formula: C79H94ClF3N14O6S4
• Molecular Weight: 1556.43 g/mol
• Exact Mass: 1554.60
• IUPAC Name: 4-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl 2-[4-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]acetate;4-chloro-[1]benzothiolo[2,3-d]pyrimidine;N-(4-ethylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)OC(=O)CC1CCC(Nc2ncnc3sc4ccccc4c23)CC1.CC(C)(C)OC(=O)NC1CCC(N)CC1.CCC1CCC(Nc2ncnc3sc4ccccc4c23)CC1.Clc1ncnc2sc3ccccc3c12.NC1CCC(Nc2ncnc3sc4ccccc4c23)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H27N3O2S.C18H21N3S.C16H18N4S.C11H22N2O2.C10H5ClN2S.C2HF3O2/c1-22(2,3)27-18(26)12-14-8-10-15(11-9-14)25-20-19-16-6-4-5-7-17(16)28-21(19)24-13-23-20;1-2-12-7-9-13(10-8-12)21-17-16-14-5-3-4-6-15(14)22-18(16)20-11-19-17;17-10-5-7-11(8-6-10)20-15-14-12-3-1-2-4-13(12)21-16(14)19-9-18-15;1-11(2,3)15-10(14)13-9-6-4-8(12)5-7-9;11-9-8-6-3-1-2-4-7(6)14-10(8)13-5-12-9;3-2(4,5)1(6)7/h4-7,13-15H,8-12H2,1-3H3,(H,23,24,25);3-6,11-13H,2,7-10H2,1H3,(H,19,20,21);1-4,9-11H,5-8,17H2,(H,18,19,20);8-9H,4-7,12H2,1-3H3,(H,13,14);1-5H;(H,6,7)
• InChIKey: SVUBQHSTWWFOBN-UHFFFAOYSA-N
• XLogP: 20.21
• TPSA: 293.18 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 10
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1556.43
LogP ≤ 5	20.21
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 4-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl 2-[4-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]acetate;4-chloro-[1]benzothiolo[2,3-d]pyrimidine;N-(4-ethylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl 2-[4-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]acetate;4-chloro-[1]benzothiolo[2,3-d]pyrimidine;N-(4-ethylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid (CID 157111084) is 4-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl 2-[4-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]acetate;4-chloro-[1]benzothiolo[2,3-d]pyrimidine;N-(4-ethylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl 2-[4-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]acetate;4-chloro-[1]benzothiolo[2,3-d]pyrimidine;N-(4-ethylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl 2-[4-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]acetate;4-chloro-[1]benzothiolo[2,3-d]pyrimidine;N-(4-ethylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)CC1CCC(Nc2ncnc3sc4ccccc4c23)CC1.CC(C)(C)OC(=O)NC1CCC(N)CC1.CCC1CCC(Nc2ncnc3sc4ccccc4c23)CC1.Clc1ncnc2sc3ccccc3c12.NC1CCC(Nc2ncnc3sc4ccccc4c23)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl 2-[4-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]acetate;4-chloro-[1]benzothiolo[2,3-d]pyrimidine;N-(4-ethylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?

The InChIKey is SVUBQHSTWWFOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S.C18H21N3S.C16H18N4S.C11H22N2O2.C10H5ClN2S.C2HF3O2/c1-22(2,3)27-18(26)12-14-8-10-15(11-9-14)25-20-19-16-6-4-5-7-17(16)28-21(19)24-13-23-20;1-2-12-7-9-13(10-8-12)21-17-16-14-5-3-4-6-15(14)22-18(16)20-11-19-17;17-10-5-7-11(8-6-10)20-15-14-12-3-1-2-4-13(12)21-16(14)19-9-18-15;1-11(2,3)15-10(14)13-9-6-4-8(12)5-7-9;11-9-8-6-3-1-2-4-7(6)14-10(8)13-5-12-9;3-2(4,5)1(6)7/h4-7,13-15H,8-12H2,1-3H3,(H,23,24,25);3-6,11-13H,2,7-10H2,1H3,(H,19,20,21);1-4,9-11H,5-8,17H2,(H,18,19,20);8-9H,4-7,12H2,1-3H3,(H,13,14);1-5H;(H,6,7).

What are the key properties of 4-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl 2-[4-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]acetate;4-chloro-[1]benzothiolo[2,3-d]pyrimidine;N-(4-ethylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?

4-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl 2-[4-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]acetate;4-chloro-[1]benzothiolo[2,3-d]pyrimidine;N-(4-ethylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 1556.43 g/mol, XLogP of 20.21, 10 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl 2-[4-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]acetate;4-chloro-[1]benzothiolo[2,3-d]pyrimidine;N-(4-ethylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157111084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).