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

C21H27N5OS — CID 73053648

IUPAC4-[[4-(dimethylamino)cyclohexyl]amino]-N-ethyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide
SMILESCCNC(=O)c1ccc2sc3ncnc(NC4CCC(N(C)C)CC4)c3c2c1
InChIInChI=1S/C21H27N5OS/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/h5,10-12,14-15H,4,6-9H2,1-3H3,(H,22,27)(H,23,24,25)
InChIKeyYOJONZBNZKKISH-UHFFFAOYSA-N
MW397.55 g/mol
LogP3.88
Rot. Bonds5

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

4-[[4-(dimethylamino)cyclohexyl]amino]-N-ethyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 73053648) has the molecular formula C21H27N5OS and a molecular weight of 397.55 g/mol. Its IUPAC name is 4-[[4-(dimethylamino)cyclohexyl]amino]-N-ethyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-[[4-(dimethylamino)cyclohexyl]amino]-N-ethyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide
PubChem CID73053648
Molecular FormulaC21H27N5OS
Molecular Weight397.55 g/mol
Exact Mass397.19
IUPAC Name4-[[4-(dimethylamino)cyclohexyl]amino]-N-ethyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide
SMILESCCNC(=O)c1ccc2sc3ncnc(NC4CCC(N(C)C)CC4)c3c2c1
InChIInChI=1S/C21H27N5OS/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/h5,10-12,14-15H,4,6-9H2,1-3H3,(H,22,27)(H,23,24,25)
InChIKeyYOJONZBNZKKISH-UHFFFAOYSA-N
XLogP3.88
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(dimethylamino)cyclohexyl]amino]-N-ethyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-[[4-(dimethylamino)cyclohexyl]amino]-N-ethyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide (CID 73053648) is 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]-N-ethyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 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.
What is the InChIKey of 4-[[4-(dimethylamino)cyclohexyl]amino]-N-ethyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is YOJONZBNZKKISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5OS/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/h5,10-12,14-15H,4,6-9H2,1-3H3,(H,22,27)(H,23,24,25).
What are the key properties of 4-[[4-(dimethylamino)cyclohexyl]amino]-N-ethyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide?
4-[[4-(dimethylamino)cyclohexyl]amino]-N-ethyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 397.55 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(dimethylamino)cyclohexyl]amino]-N-ethyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 73053648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).