7-methoxy-2-[2-(3-methylsulfanyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

C18H21N9OS — CID 76902268

IUPAC7-methoxy-2-[2-(3-methylsulfanyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCOc1cccc2c1nc(N)n1nc(CCN3CCn4c(nnc4SC)C3)nc21
InChIInChI=1S/C18H21N9OS/c1-28-12-5-3-4-11-15(12)21-17(19)27-16(11)20-13(24-27)6-7-25-8-9-26-14(10-25)22-23-18(26)29-2/h3-5H,6-10H2,1-2H3,(H2,19,21)
InChIKeyAJEFQLPREKYDHS-UHFFFAOYSA-N
MW411.50 g/mol
LogP1.24
Rot. Bonds5

About 7-methoxy-2-[2-(3-methylsulfanyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

7-methoxy-2-[2-(3-methylsulfanyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (PubChem CID 76902268) has the molecular formula C18H21N9OS and a molecular weight of 411.50 g/mol. Its IUPAC name is 7-methoxy-2-[2-(3-methylsulfanyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.

Molecular Properties

Compound Name7-methoxy-2-[2-(3-methylsulfanyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
PubChem CID76902268
Molecular FormulaC18H21N9OS
Molecular Weight411.50 g/mol
Exact Mass411.16
IUPAC Name7-methoxy-2-[2-(3-methylsulfanyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCOc1cccc2c1nc(N)n1nc(CCN3CCn4c(nnc4SC)C3)nc21
InChIInChI=1S/C18H21N9OS/c1-28-12-5-3-4-11-15(12)21-17(19)27-16(11)20-13(24-27)6-7-25-8-9-26-14(10-25)22-23-18(26)29-2/h3-5H,6-10H2,1-2H3,(H2,19,21)
InChIKeyAJEFQLPREKYDHS-UHFFFAOYSA-N
XLogP1.24
TPSA112.28 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 7-methoxy-2-[2-(3-methylsulfanyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine with MolForge

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Related Compounds

7-Methoxy-2-methyl-5-((1-methyl-4-phenyl-1H-imidazol-2-ylthio)methyl)pyrazolo[1,5-c]quinazoline
CID 53321175
7-Methoxy-2-methyl-5-(2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl)pyrazolo[1,5-c]quinazoline
CID 53325521
2-[[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 90268057
7-methoxy-2-[[(2R)-2-methyl-4-phenylpiperazin-1-yl]methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 90268061
US10822338, Example 57
CID 124194409
US10822338, Example 3
CID 124194978
US10822338, Example 2
CID 124194981
US10822338, Example 11
CID 124194986
US10822338, Example 17
CID 124195076
US10822338, Example 23
CID 124195078
US10822338, Example 1
CID 126481044
US10822338, Example 43
CID 126481045

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2-[2-(3-methylsulfanyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The IUPAC name of 7-methoxy-2-[2-(3-methylsulfanyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (CID 76902268) is 7-methoxy-2-[2-(3-methylsulfanyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.
What is the SMILES notation for 7-methoxy-2-[2-(3-methylsulfanyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The canonical SMILES for 7-methoxy-2-[2-(3-methylsulfanyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is COc1cccc2c1nc(N)n1nc(CCN3CCn4c(nnc4SC)C3)nc21.
What is the InChIKey of 7-methoxy-2-[2-(3-methylsulfanyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The InChIKey is AJEFQLPREKYDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N9OS/c1-28-12-5-3-4-11-15(12)21-17(19)27-16(11)20-13(24-27)6-7-25-8-9-26-14(10-25)22-23-18(26)29-2/h3-5H,6-10H2,1-2H3,(H2,19,21).
What are the key properties of 7-methoxy-2-[2-(3-methylsulfanyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
7-methoxy-2-[2-(3-methylsulfanyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine has a molecular weight of 411.50 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2-[2-(3-methylsulfanyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is sourced from PubChem (CID 76902268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).