N,N-dimethyl-4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;methane;4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride

C₄₅H₅₆ClN₉O₄S₂ — CID 158215756

About N,N-dimethyl-4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;methane;4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride

N,N-dimethyl-4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;methane;4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride (PubChem CID 158215756) has the molecular formula C₄₅H₅₆ClN₉O₄S₂ and a molecular weight of 886.59 g/mol. Its IUPAC name is N,N-dimethyl-4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;methane;4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride.

Molecular Properties

• Compound Name: N,N-dimethyl-4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;methane;4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride
• PubChem CID: 158215756
• Molecular Formula: C₄₅H₅₆ClN₉O₄S₂
• Molecular Weight: 886.59 g/mol
• Exact Mass: 885.36
• IUPAC Name: N,N-dimethyl-4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;methane;4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride
• SMILES: C.CN(C)C(=O)c1ccc2sc3ncnc(NC4CCC(N5CCOCC5)CC4)c3c2c1.O=C(Cl)c1ccc2sc3ncnc(NC4CCC(N5CCOCC5)CC4)c3c2c1
• InChI: InChI=1S/C23H29N5O2S.C21H23ClN4O2S.CH4/c1-27(2)23(29)15-3-8-19-18(13-15)20-21(24-14-25-22(20)31-19)26-16-4-6-17(7-5-16)28-9-11-30-12-10-28;22-19(27)13-1-6-17-16(11-13)18-20(23-12-24-21(18)29-17)25-14-2-4-15(5-3-14)26-7-9-28-10-8-26;/h3,8,13-14,16-17H,4-7,9-12H2,1-2H3,(H,24,25,26);1,6,11-12,14-15H,2-5,7-10H2,(H,23,24,25);1H4
• InChIKey: GCPWIKUGXPUBES-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 137.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	886.59
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;methane;4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride?

The IUPAC name of N,N-dimethyl-4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;methane;4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride (CID 158215756) is N,N-dimethyl-4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;methane;4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride.

What is the SMILES notation for N,N-dimethyl-4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;methane;4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride?

The canonical SMILES for N,N-dimethyl-4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;methane;4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride is C.CN(C)C(=O)c1ccc2sc3ncnc(NC4CCC(N5CCOCC5)CC4)c3c2c1.O=C(Cl)c1ccc2sc3ncnc(NC4CCC(N5CCOCC5)CC4)c3c2c1.

What is the InChIKey of N,N-dimethyl-4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;methane;4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride?

The InChIKey is GCPWIKUGXPUBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2S.C21H23ClN4O2S.CH4/c1-27(2)23(29)15-3-8-19-18(13-15)20-21(24-14-25-22(20)31-19)26-16-4-6-17(7-5-16)28-9-11-30-12-10-28;22-19(27)13-1-6-17-16(11-13)18-20(23-12-24-21(18)29-17)25-14-2-4-15(5-3-14)26-7-9-28-10-8-26;/h3,8,13-14,16-17H,4-7,9-12H2,1-2H3,(H,24,25,26);1,6,11-12,14-15H,2-5,7-10H2,(H,23,24,25);1H4.

What are the key properties of N,N-dimethyl-4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;methane;4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride?

N,N-dimethyl-4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;methane;4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride has a molecular weight of 886.59 g/mol, XLogP of 8.52, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;methane;4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride is sourced from PubChem (CID 158215756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158215756 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.