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

C20H25N5OS — CID 73053646

IUPAC4-[[4-(dimethylamino)cyclohexyl]amino]-N-methyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide
SMILESCNC(=O)c1ccc2sc3ncnc(NC4CCC(N(C)C)CC4)c3c2c1
InChIInChI=1S/C20H25N5OS/c1-21-19(26)12-4-9-16-15(10-12)17-18(22-11-23-20(17)27-16)24-13-5-7-14(8-6-13)25(2)3/h4,9-11,13-14H,5-8H2,1-3H3,(H,21,26)(H,22,23,24)
InChIKeyDTBQEGLDWJSDJS-UHFFFAOYSA-N
MW383.52 g/mol
LogP3.49
Rot. Bonds4

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

4-[[4-(dimethylamino)cyclohexyl]amino]-N-methyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 73053646) has the molecular formula C20H25N5OS and a molecular weight of 383.52 g/mol. Its IUPAC name is 4-[[4-(dimethylamino)cyclohexyl]amino]-N-methyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-[[4-(dimethylamino)cyclohexyl]amino]-N-methyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide
PubChem CID73053646
Molecular FormulaC20H25N5OS
Molecular Weight383.52 g/mol
Exact Mass383.18
IUPAC Name4-[[4-(dimethylamino)cyclohexyl]amino]-N-methyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide
SMILESCNC(=O)c1ccc2sc3ncnc(NC4CCC(N(C)C)CC4)c3c2c1
InChIInChI=1S/C20H25N5OS/c1-21-19(26)12-4-9-16-15(10-12)17-18(22-11-23-20(17)27-16)24-13-5-7-14(8-6-13)25(2)3/h4,9-11,13-14H,5-8H2,1-3H3,(H,21,26)(H,22,23,24)
InChIKeyDTBQEGLDWJSDJS-UHFFFAOYSA-N
XLogP3.49
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.49
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-methyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-[[4-(dimethylamino)cyclohexyl]amino]-N-methyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide (CID 73053646) is 4-[[4-(dimethylamino)cyclohexyl]amino]-N-methyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-[[4-(dimethylamino)cyclohexyl]amino]-N-methyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-[[4-(dimethylamino)cyclohexyl]amino]-N-methyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide is CNC(=O)c1ccc2sc3ncnc(NC4CCC(N(C)C)CC4)c3c2c1.
What is the InChIKey of 4-[[4-(dimethylamino)cyclohexyl]amino]-N-methyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is DTBQEGLDWJSDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5OS/c1-21-19(26)12-4-9-16-15(10-12)17-18(22-11-23-20(17)27-16)24-13-5-7-14(8-6-13)25(2)3/h4,9-11,13-14H,5-8H2,1-3H3,(H,21,26)(H,22,23,24).
What are the key properties of 4-[[4-(dimethylamino)cyclohexyl]amino]-N-methyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide?
4-[[4-(dimethylamino)cyclohexyl]amino]-N-methyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 383.52 g/mol, XLogP of 3.49, 4 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-methyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 73053646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).