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

C23H29N5O2S — CID 73053664

IUPACN,N-dimethyl-4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide
SMILESCN(C)C(=O)c1ccc2sc3ncnc(NC4CCC(N5CCOCC5)CC4)c3c2c1
InChIInChI=1S/C23H29N5O2S/c1-27(2)23(29)15-3-8-19-18(13-15)20-21(24-14-25-22(20)31-19)26-16-4-6-17(7-5-16)28-9-11-30-12-10-28/h3,8,13-14,16-17H,4-7,9-12H2,1-2H3,(H,24,25,26)
InChIKeyXEZWIGWBRJSFEG-UHFFFAOYSA-N
MW439.59 g/mol
LogP3.60
Rot. Bonds4

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

N,N-dimethyl-4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 73053664) has the molecular formula C23H29N5O2S and a molecular weight of 439.59 g/mol. Its IUPAC name is N,N-dimethyl-4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide
PubChem CID73053664
Molecular FormulaC23H29N5O2S
Molecular Weight439.59 g/mol
Exact Mass439.20
IUPAC NameN,N-dimethyl-4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide
SMILESCN(C)C(=O)c1ccc2sc3ncnc(NC4CCC(N5CCOCC5)CC4)c3c2c1
InChIInChI=1S/C23H29N5O2S/c1-27(2)23(29)15-3-8-19-18(13-15)20-21(24-14-25-22(20)31-19)26-16-4-6-17(7-5-16)28-9-11-30-12-10-28/h3,8,13-14,16-17H,4-7,9-12H2,1-2H3,(H,24,25,26)
InChIKeyXEZWIGWBRJSFEG-UHFFFAOYSA-N
XLogP3.60
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N,N-dimethyl-4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide (CID 73053664) is N,N-dimethyl-4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N,N-dimethyl-4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N,N-dimethyl-4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide is CN(C)C(=O)c1ccc2sc3ncnc(NC4CCC(N5CCOCC5)CC4)c3c2c1.
What is the InChIKey of N,N-dimethyl-4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is XEZWIGWBRJSFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2S/c1-27(2)23(29)15-3-8-19-18(13-15)20-21(24-14-25-22(20)31-19)26-16-4-6-17(7-5-16)28-9-11-30-12-10-28/h3,8,13-14,16-17H,4-7,9-12H2,1-2H3,(H,24,25,26).
What are the key properties of N,N-dimethyl-4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide?
N,N-dimethyl-4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 439.59 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 73053664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).