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

C28H32N4OS — CID 123264392

IUPAC7-[(2-methylphenyl)methyl]-N-(4-morpholin-4-ylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCc1ccccc1Cc1ccc2c(c1)sc1ncnc(NC3CCC(N4CCOCC4)CC3)c12
InChIInChI=1S/C28H32N4OS/c1-19-4-2-3-5-21(19)16-20-6-11-24-25(17-20)34-28-26(24)27(29-18-30-28)31-22-7-9-23(10-8-22)32-12-14-33-15-13-32/h2-6,11,17-18,22-23H,7-10,12-16H2,1H3,(H,29,30,31)
InChIKeyLTIPEUXIDJFHSF-UHFFFAOYSA-N
MW472.66 g/mol
LogP5.80
Rot. Bonds5

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

7-[(2-methylphenyl)methyl]-N-(4-morpholin-4-ylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 123264392) has the molecular formula C28H32N4OS and a molecular weight of 472.66 g/mol. Its IUPAC name is 7-[(2-methylphenyl)methyl]-N-(4-morpholin-4-ylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[(2-methylphenyl)methyl]-N-(4-morpholin-4-ylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID123264392
Molecular FormulaC28H32N4OS
Molecular Weight472.66 g/mol
Exact Mass472.23
IUPAC Name7-[(2-methylphenyl)methyl]-N-(4-morpholin-4-ylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCc1ccccc1Cc1ccc2c(c1)sc1ncnc(NC3CCC(N4CCOCC4)CC3)c12
InChIInChI=1S/C28H32N4OS/c1-19-4-2-3-5-21(19)16-20-6-11-24-25(17-20)34-28-26(24)27(29-18-30-28)31-22-7-9-23(10-8-22)32-12-14-33-15-13-32/h2-6,11,17-18,22-23H,7-10,12-16H2,1H3,(H,29,30,31)
InChIKeyLTIPEUXIDJFHSF-UHFFFAOYSA-N
XLogP5.80
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.66
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

Thienopyrimidine deriv. 59
CID 6540009
7-methyl-N-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2922119
N5-Benzyl-N5,2,2-Trimethyl-N-(2-morpholin-4-ylethyl)-1,2,3,4-tetrahydropyrimido[4'',5'':4,5]thieno[2,3-c]isoquinolin-8-amine
CID 49780546
(2S)-2-[[6-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
CID 71558906
(2S)-2-phenyl-2-[[6-[4-(piperazin-1-ylmethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]ethanol
CID 71558907
1-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine
CID 73053607
N-(4-morpholin-4-ylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 73053622
(2-Morpholin-4-yl-ethyl)-(5-p-tolyl-thieno[2,3-d]pyrimidin-4-yl)-amine
CID 1147018
5-(4-methylphenyl)-N-[4-(4-morpholinyl)phenyl]thieno[2,3-d]pyrimidin-4-amine hydrochloride
CID 2921859
4-{5-Phenylthieno[2,3-d]pyrimidin-4-yl}morpholine
CID 693923
(2-Morpholin-4-ylethyl)(5-phenylthiopheno[3,2-e]pyrimidin-4-yl)amine
CID 703074
N-(2-methoxyethyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 1602027

Frequently Asked Questions

What is the IUPAC name of 7-[(2-methylphenyl)methyl]-N-(4-morpholin-4-ylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[(2-methylphenyl)methyl]-N-(4-morpholin-4-ylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 123264392) is 7-[(2-methylphenyl)methyl]-N-(4-morpholin-4-ylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[(2-methylphenyl)methyl]-N-(4-morpholin-4-ylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[(2-methylphenyl)methyl]-N-(4-morpholin-4-ylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine is Cc1ccccc1Cc1ccc2c(c1)sc1ncnc(NC3CCC(N4CCOCC4)CC3)c12.
What is the InChIKey of 7-[(2-methylphenyl)methyl]-N-(4-morpholin-4-ylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is LTIPEUXIDJFHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4OS/c1-19-4-2-3-5-21(19)16-20-6-11-24-25(17-20)34-28-26(24)27(29-18-30-28)31-22-7-9-23(10-8-22)32-12-14-33-15-13-32/h2-6,11,17-18,22-23H,7-10,12-16H2,1H3,(H,29,30,31).
What are the key properties of 7-[(2-methylphenyl)methyl]-N-(4-morpholin-4-ylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
7-[(2-methylphenyl)methyl]-N-(4-morpholin-4-ylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 472.66 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-methylphenyl)methyl]-N-(4-morpholin-4-ylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 123264392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).