4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide

C21H25N5O2S — CID 72709734

IUPAC4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide
SMILESNC(=O)c1ccc2sc3ncnc(NC4CCC(N5CCOCC5)CC4)c3c2c1
InChIInChI=1S/C21H25N5O2S/c22-19(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/h1,6,11-12,14-15H,2-5,7-10H2,(H2,22,27)(H,23,24,25)
InChIKeyQKUNVZGGJDUZKW-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.00
Rot. Bonds4

About 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-carboxamide (PubChem CID 72709734) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is 4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide
PubChem CID72709734
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Name4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide
SMILESNC(=O)c1ccc2sc3ncnc(NC4CCC(N5CCOCC5)CC4)c3c2c1
InChIInChI=1S/C21H25N5O2S/c22-19(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/h1,6,11-12,14-15H,2-5,7-10H2,(H2,22,27)(H,23,24,25)
InChIKeyQKUNVZGGJDUZKW-UHFFFAOYSA-N
XLogP3.00
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide with MolForge

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Related Compounds

Thienopyrimidine deriv. 7
CID 6539969
N-[2-(dimethylamino)ethyl]-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide
CID 127025790
Biphenyl-4-yl(4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl)methanone
CID 10202847
Biphenyl-4-yl(4-(6-ethyl-2-(3-hydroxypropylamino)thieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl)methanone
CID 45487842
N-(4-morpholin-4-ylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 73053622
4-[[4-(Dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide
CID 73053624
[2-[(5-Methylthieno[2,3-d]pyrimidin-4-yl)amino]indan-5-yl]-morpholino-methanone
CID 509567
6-[(4-Benzylpiperazin-1-yl)carbonyl]-5-methyl-4-morpholin-4-ylthieno[2,3-d]pyrimidine
CID 3238113
5-methyl-N-(3-morpholin-4-ylpropyl)-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 3240273
Biphenyl-4-yl(4-(6-ethyl-2-(2-hydroxyethylamino)thieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl)methanone
CID 45487841
N-[2-(dimethylamino)ethyl]-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide
CID 127025789
3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzaldehyde
CID 127026061

Frequently Asked Questions

What is the IUPAC name of 4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide (CID 72709734) is 4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide is NC(=O)c1ccc2sc3ncnc(NC4CCC(N5CCOCC5)CC4)c3c2c1.
What is the InChIKey of 4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is QKUNVZGGJDUZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c22-19(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/h1,6,11-12,14-15H,2-5,7-10H2,(H2,22,27)(H,23,24,25).
What are the key properties of 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-carboxamide has a molecular weight of 411.53 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 72709734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).