8-(3,4-dimethoxyphenyl)-2,7-dimethyl-N-(oxan-4-ylmethyl)pyrazolo[1,5-a][1,3,5]triazin-4-amine

C21H27N5O3 — CID 162677092

IUPAC8-(3,4-dimethoxyphenyl)-2,7-dimethyl-N-(oxan-4-ylmethyl)pyrazolo[1,5-a][1,3,5]triazin-4-amine
SMILESCOc1ccc(-c2c(C)nn3c(NCC4CCOCC4)nc(C)nc23)cc1OC
InChIInChI=1S/C21H27N5O3/c1-13-19(16-5-6-17(27-3)18(11-16)28-4)20-23-14(2)24-21(26(20)25-13)22-12-15-7-9-29-10-8-15/h5-6,11,15H,7-10,12H2,1-4H3,(H,22,23,24)
InChIKeyZUIBZTJJNDGTIY-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.26
Rot. Bonds6

About 8-(3,4-dimethoxyphenyl)-2,7-dimethyl-N-(oxan-4-ylmethyl)pyrazolo[1,5-a][1,3,5]triazin-4-amine

8-(3,4-dimethoxyphenyl)-2,7-dimethyl-N-(oxan-4-ylmethyl)pyrazolo[1,5-a][1,3,5]triazin-4-amine (PubChem CID 162677092) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is 8-(3,4-dimethoxyphenyl)-2,7-dimethyl-N-(oxan-4-ylmethyl)pyrazolo[1,5-a][1,3,5]triazin-4-amine.

Molecular Properties

Compound Name8-(3,4-dimethoxyphenyl)-2,7-dimethyl-N-(oxan-4-ylmethyl)pyrazolo[1,5-a][1,3,5]triazin-4-amine
PubChem CID162677092
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name8-(3,4-dimethoxyphenyl)-2,7-dimethyl-N-(oxan-4-ylmethyl)pyrazolo[1,5-a][1,3,5]triazin-4-amine
SMILESCOc1ccc(-c2c(C)nn3c(NCC4CCOCC4)nc(C)nc23)cc1OC
InChIInChI=1S/C21H27N5O3/c1-13-19(16-5-6-17(27-3)18(11-16)28-4)20-23-14(2)24-21(26(20)25-13)22-12-15-7-9-29-10-8-15/h5-6,11,15H,7-10,12H2,1-4H3,(H,22,23,24)
InChIKeyZUIBZTJJNDGTIY-UHFFFAOYSA-N
XLogP3.26
TPSA82.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 8-(3,4-dimethoxyphenyl)-2,7-dimethyl-N-(oxan-4-ylmethyl)pyrazolo[1,5-a][1,3,5]triazin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(3,4-dimethoxyphenyl)-2,7-dimethyl-N-(oxan-4-ylmethyl)pyrazolo[1,5-a][1,3,5]triazin-4-amine?
The IUPAC name of 8-(3,4-dimethoxyphenyl)-2,7-dimethyl-N-(oxan-4-ylmethyl)pyrazolo[1,5-a][1,3,5]triazin-4-amine (CID 162677092) is 8-(3,4-dimethoxyphenyl)-2,7-dimethyl-N-(oxan-4-ylmethyl)pyrazolo[1,5-a][1,3,5]triazin-4-amine.
What is the SMILES notation for 8-(3,4-dimethoxyphenyl)-2,7-dimethyl-N-(oxan-4-ylmethyl)pyrazolo[1,5-a][1,3,5]triazin-4-amine?
The canonical SMILES for 8-(3,4-dimethoxyphenyl)-2,7-dimethyl-N-(oxan-4-ylmethyl)pyrazolo[1,5-a][1,3,5]triazin-4-amine is COc1ccc(-c2c(C)nn3c(NCC4CCOCC4)nc(C)nc23)cc1OC.
What is the InChIKey of 8-(3,4-dimethoxyphenyl)-2,7-dimethyl-N-(oxan-4-ylmethyl)pyrazolo[1,5-a][1,3,5]triazin-4-amine?
The InChIKey is ZUIBZTJJNDGTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-13-19(16-5-6-17(27-3)18(11-16)28-4)20-23-14(2)24-21(26(20)25-13)22-12-15-7-9-29-10-8-15/h5-6,11,15H,7-10,12H2,1-4H3,(H,22,23,24).
What are the key properties of 8-(3,4-dimethoxyphenyl)-2,7-dimethyl-N-(oxan-4-ylmethyl)pyrazolo[1,5-a][1,3,5]triazin-4-amine?
8-(3,4-dimethoxyphenyl)-2,7-dimethyl-N-(oxan-4-ylmethyl)pyrazolo[1,5-a][1,3,5]triazin-4-amine has a molecular weight of 397.48 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,4-dimethoxyphenyl)-2,7-dimethyl-N-(oxan-4-ylmethyl)pyrazolo[1,5-a][1,3,5]triazin-4-amine is sourced from PubChem (CID 162677092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).