7-methyl-N-(4-morpholin-4-ylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C21H26N4OS — CID 144752453

IUPAC7-methyl-N-(4-morpholin-4-ylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCc1ccc2c(c1)sc1ncnc(NC3CCC(N4CCOCC4)CC3)c12
InChIInChI=1S/C21H26N4OS/c1-14-2-7-17-18(12-14)27-21-19(17)20(22-13-23-21)24-15-3-5-16(6-4-15)25-8-10-26-11-9-25/h2,7,12-13,15-16H,3-6,8-11H2,1H3,(H,22,23,24)
InChIKeyQOHJSTHZWBYEEU-UHFFFAOYSA-N
MW382.53 g/mol
LogP4.21
Rot. Bonds3

About 7-methyl-N-(4-morpholin-4-ylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine

7-methyl-N-(4-morpholin-4-ylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 144752453) has the molecular formula C21H26N4OS and a molecular weight of 382.53 g/mol. Its IUPAC name is 7-methyl-N-(4-morpholin-4-ylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-methyl-N-(4-morpholin-4-ylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID144752453
Molecular FormulaC21H26N4OS
Molecular Weight382.53 g/mol
Exact Mass382.18
IUPAC Name7-methyl-N-(4-morpholin-4-ylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCc1ccc2c(c1)sc1ncnc(NC3CCC(N4CCOCC4)CC3)c12
InChIInChI=1S/C21H26N4OS/c1-14-2-7-17-18(12-14)27-21-19(17)20(22-13-23-21)24-15-3-5-16(6-4-15)25-8-10-26-11-9-25/h2,7,12-13,15-16H,3-6,8-11H2,1H3,(H,22,23,24)
InChIKeyQOHJSTHZWBYEEU-UHFFFAOYSA-N
XLogP4.21
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-N-(4-morpholin-4-ylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-methyl-N-(4-morpholin-4-ylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 144752453) is 7-methyl-N-(4-morpholin-4-ylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-methyl-N-(4-morpholin-4-ylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-methyl-N-(4-morpholin-4-ylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine is Cc1ccc2c(c1)sc1ncnc(NC3CCC(N4CCOCC4)CC3)c12.
What is the InChIKey of 7-methyl-N-(4-morpholin-4-ylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is QOHJSTHZWBYEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4OS/c1-14-2-7-17-18(12-14)27-21-19(17)20(22-13-23-21)24-15-3-5-16(6-4-15)25-8-10-26-11-9-25/h2,7,12-13,15-16H,3-6,8-11H2,1H3,(H,22,23,24).
What are the key properties of 7-methyl-N-(4-morpholin-4-ylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
7-methyl-N-(4-morpholin-4-ylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 382.53 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-N-(4-morpholin-4-ylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 144752453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).