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

C46H58ClN9O4S2 — CID 158173853

IUPACdeuterioethane;N,N-dimethyl-4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride
SMILESCN(C)C(=O)c1ccc2sc3ncnc(NC4CCC(N5CCOCC5)CC4)c3c2c1.O=C(Cl)c1ccc2sc3ncnc(NC4CCC(N5CCOCC5)CC4)c3c2c1.[2H]CC
InChIInChI=1S/C23H29N5O2S.C21H23ClN4O2S.C2H6/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;1-2/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);1-2H3/i;;1D
InChIKeyFXTQTVSHZPIJJS-PRQZKWGPSA-N
MW901.62 g/mol
LogP8.91
Rot. Bonds8

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

deuterioethane;N,N-dimethyl-4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride (PubChem CID 158173853) has the molecular formula C46H58ClN9O4S2 and a molecular weight of 901.62 g/mol. Its IUPAC name is deuterioethane;N,N-dimethyl-4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride.

Molecular Properties

Compound Namedeuterioethane;N,N-dimethyl-4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride
PubChem CID158173853
Molecular FormulaC46H58ClN9O4S2
Molecular Weight901.62 g/mol
Exact Mass900.38
IUPAC Namedeuterioethane;N,N-dimethyl-4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride
SMILESCN(C)C(=O)c1ccc2sc3ncnc(NC4CCC(N5CCOCC5)CC4)c3c2c1.O=C(Cl)c1ccc2sc3ncnc(NC4CCC(N5CCOCC5)CC4)c3c2c1.[2H]CC
InChIInChI=1S/C23H29N5O2S.C21H23ClN4O2S.C2H6/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;1-2/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);1-2H3/i;;1D
InChIKeyFXTQTVSHZPIJJS-PRQZKWGPSA-N
XLogP8.91
TPSA137.94 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.62
LogP ≤ 58.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of deuterioethane;N,N-dimethyl-4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride?
The IUPAC name of deuterioethane;N,N-dimethyl-4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride (CID 158173853) is deuterioethane;N,N-dimethyl-4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride.
What is the SMILES notation for deuterioethane;N,N-dimethyl-4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride?
The canonical SMILES for deuterioethane;N,N-dimethyl-4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride is CN(C)C(=O)c1ccc2sc3ncnc(NC4CCC(N5CCOCC5)CC4)c3c2c1.O=C(Cl)c1ccc2sc3ncnc(NC4CCC(N5CCOCC5)CC4)c3c2c1.[2H]CC.
What is the InChIKey of deuterioethane;N,N-dimethyl-4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride?
The InChIKey is FXTQTVSHZPIJJS-PRQZKWGPSA-N. The full InChI is InChI=1S/C23H29N5O2S.C21H23ClN4O2S.C2H6/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;1-2/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);1-2H3/i;;1D.
What are the key properties of deuterioethane;N,N-dimethyl-4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride?
deuterioethane;N,N-dimethyl-4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride has a molecular weight of 901.62 g/mol, XLogP of 8.91, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for deuterioethane;N,N-dimethyl-4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride is sourced from PubChem (CID 158173853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).