4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;4-[[4-(dimethylamino)cyclohexyl]amino]-N-ethyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide

C40H48ClN9O2S2 — CID 158793471

IUPAC4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;4-[[4-(dimethylamino)cyclohexyl]amino]-N-ethyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide
SMILESCCNC(=O)c1ccc2sc3ncnc(NC4CCC(N(C)C)CC4)c3c2c1.CN(C)C1CCC(Nc2ncnc3sc4ccc(C(=O)Cl)cc4c23)CC1
InChIInChI=1S/C21H27N5OS.C19H21ClN4OS/c1-4-22-20(27)13-5-10-17-16(11-13)18-19(23-12-24-21(18)28-17)25-14-6-8-15(9-7-14)26(2)3;1-24(2)13-6-4-12(5-7-13)23-18-16-14-9-11(17(20)25)3-8-15(14)26-19(16)22-10-21-18/h5,10-12,14-15H,4,6-9H2,1-3H3,(H,22,27)(H,23,24,25);3,8-10,12-13H,4-7H2,1-2H3,(H,21,22,23)
InChIKeyISONDPOOJRIRMX-UHFFFAOYSA-N
MW786.47 g/mol
LogP8.39
Rot. Bonds9

About 4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;4-[[4-(dimethylamino)cyclohexyl]amino]-N-ethyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide

4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;4-[[4-(dimethylamino)cyclohexyl]amino]-N-ethyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 158793471) has the molecular formula C40H48ClN9O2S2 and a molecular weight of 786.47 g/mol. Its IUPAC name is 4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;4-[[4-(dimethylamino)cyclohexyl]amino]-N-ethyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;4-[[4-(dimethylamino)cyclohexyl]amino]-N-ethyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide
PubChem CID158793471
Molecular FormulaC40H48ClN9O2S2
Molecular Weight786.47 g/mol
Exact Mass785.31
IUPAC Name4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;4-[[4-(dimethylamino)cyclohexyl]amino]-N-ethyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide
SMILESCCNC(=O)c1ccc2sc3ncnc(NC4CCC(N(C)C)CC4)c3c2c1.CN(C)C1CCC(Nc2ncnc3sc4ccc(C(=O)Cl)cc4c23)CC1
InChIInChI=1S/C21H27N5OS.C19H21ClN4OS/c1-4-22-20(27)13-5-10-17-16(11-13)18-19(23-12-24-21(18)28-17)25-14-6-8-15(9-7-14)26(2)3;1-24(2)13-6-4-12(5-7-13)23-18-16-14-9-11(17(20)25)3-8-15(14)26-19(16)22-10-21-18/h5,10-12,14-15H,4,6-9H2,1-3H3,(H,22,27)(H,23,24,25);3,8-10,12-13H,4-7H2,1-2H3,(H,21,22,23)
InChIKeyISONDPOOJRIRMX-UHFFFAOYSA-N
XLogP8.39
TPSA128.27 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500786.47
LogP ≤ 58.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;4-[[4-(dimethylamino)cyclohexyl]amino]-N-ethyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;4-[[4-(dimethylamino)cyclohexyl]amino]-N-ethyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;4-[[4-(dimethylamino)cyclohexyl]amino]-N-ethyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide (CID 158793471) is 4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;4-[[4-(dimethylamino)cyclohexyl]amino]-N-ethyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;4-[[4-(dimethylamino)cyclohexyl]amino]-N-ethyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;4-[[4-(dimethylamino)cyclohexyl]amino]-N-ethyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide is CCNC(=O)c1ccc2sc3ncnc(NC4CCC(N(C)C)CC4)c3c2c1.CN(C)C1CCC(Nc2ncnc3sc4ccc(C(=O)Cl)cc4c23)CC1.
What is the InChIKey of 4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;4-[[4-(dimethylamino)cyclohexyl]amino]-N-ethyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is ISONDPOOJRIRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5OS.C19H21ClN4OS/c1-4-22-20(27)13-5-10-17-16(11-13)18-19(23-12-24-21(18)28-17)25-14-6-8-15(9-7-14)26(2)3;1-24(2)13-6-4-12(5-7-13)23-18-16-14-9-11(17(20)25)3-8-15(14)26-19(16)22-10-21-18/h5,10-12,14-15H,4,6-9H2,1-3H3,(H,22,27)(H,23,24,25);3,8-10,12-13H,4-7H2,1-2H3,(H,21,22,23).
What are the key properties of 4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;4-[[4-(dimethylamino)cyclohexyl]amino]-N-ethyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide?
4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;4-[[4-(dimethylamino)cyclohexyl]amino]-N-ethyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 786.47 g/mol, XLogP of 8.39, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;4-[[4-(dimethylamino)cyclohexyl]amino]-N-ethyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 158793471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).