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

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

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Related Compounds

Thienopyrimidine deriv. 70
CID 6539978
Thienopyrimidine deriv. 52
CID 6540007
Thieno[2,3-d]pyrimidine, 21c
CID 11290334
Benzothienopyrimidinone deriv., 16b
CID 135927964
6-(4-aminothieno[2,3-d]pyrimidin-5-yl)-N-phenylnaphthalene-1-carboxamide
CID 86302541
Thienopyrimidine deriv. 53
CID 6540008
Thienopyrimidine deriv. 7
CID 6539969
Thieno[2,3-d]pyrimidine, 21a
CID 11415286
N-(4-{4-aminothieno[2,3-d]pyrimidin-5-yl}phenyl)benzamide
CID 25023775
N,N,5,7-tetramethyl-3-(4-(2-(pyrimidin-2-ylamino)ethyl)phenyl)benzo[b]thiophene-2-carboxamide
CID 53325842
N-[2-(dimethylamino)ethyl]-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide
CID 127025790
4-Fluoro-N-(6,7,8,9-tetrahydro-5H-10-thia-1,3-diaza-benzo[a]azulen-4-yl)-benzamide
CID 947221

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).