5-(3,4-dimethylphenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)thieno[2,3-d]pyrimidin-4-amine

C23H26N6S — CID 47054090

IUPAC5-(3,4-dimethylphenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCc1ccc(-c2csc3ncnc(N(C)Cc4nnc5n4CCCCC5)c23)cc1C
InChIInChI=1S/C23H26N6S/c1-15-8-9-17(11-16(15)2)18-13-30-23-21(18)22(24-14-25-23)28(3)12-20-27-26-19-7-5-4-6-10-29(19)20/h8-9,11,13-14H,4-7,10,12H2,1-3H3
InChIKeyGORLNKHWQKIXJS-UHFFFAOYSA-N
MW418.57 g/mol
LogP4.93
Rot. Bonds4

About 5-(3,4-dimethylphenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)thieno[2,3-d]pyrimidin-4-amine

5-(3,4-dimethylphenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 47054090) has the molecular formula C23H26N6S and a molecular weight of 418.57 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(3,4-dimethylphenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID47054090
Molecular FormulaC23H26N6S
Molecular Weight418.57 g/mol
Exact Mass418.19
IUPAC Name5-(3,4-dimethylphenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCc1ccc(-c2csc3ncnc(N(C)Cc4nnc5n4CCCCC5)c23)cc1C
InChIInChI=1S/C23H26N6S/c1-15-8-9-17(11-16(15)2)18-13-30-23-21(18)22(24-14-25-23)28(3)12-20-27-26-19-7-5-4-6-10-29(19)20/h8-9,11,13-14H,4-7,10,12H2,1-3H3
InChIKeyGORLNKHWQKIXJS-UHFFFAOYSA-N
XLogP4.93
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-(3,4-dimethylphenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)thieno[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

N,2-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 47034322
2-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]-(2-hydroxyethyl)amino]ethanol
CID 28848805
[(3R)-1-[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-3-yl]methanol
CID 94381226
N,N-dimethyl-2-[methyl-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]acetamide
CID 9109926
4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidine
CID 2241129
N-[1-[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-3-yl]methanesulfonamide
CID 166183717
5-(3,4-dimethylphenyl)-N-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride
CID 44635988
N-methyl-2-[methyl-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]acetamide
CID 8566197
N-methyl-N-[2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 167915838
1-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 155955565
4-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-methylphenol
CID 21010234
3-[[5-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 126931804

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylphenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-(3,4-dimethylphenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)thieno[2,3-d]pyrimidin-4-amine (CID 47054090) is 5-(3,4-dimethylphenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-(3,4-dimethylphenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-(3,4-dimethylphenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)thieno[2,3-d]pyrimidin-4-amine is Cc1ccc(-c2csc3ncnc(N(C)Cc4nnc5n4CCCCC5)c23)cc1C.
What is the InChIKey of 5-(3,4-dimethylphenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is GORLNKHWQKIXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6S/c1-15-8-9-17(11-16(15)2)18-13-30-23-21(18)22(24-14-25-23)28(3)12-20-27-26-19-7-5-4-6-10-29(19)20/h8-9,11,13-14H,4-7,10,12H2,1-3H3.
What are the key properties of 5-(3,4-dimethylphenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?
5-(3,4-dimethylphenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 418.57 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylphenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 47054090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).