2-(4-benzhydrylpiperazin-1-yl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C29H29N7O — CID 2764816

IUPAC2-(4-benzhydrylpiperazin-1-yl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCOc1ccc(-c2cnc3nc(N4CCN(C(c5ccccc5)c5ccccc5)CC4)nn3c2N)cc1
InChIInChI=1S/C29H29N7O/c1-37-24-14-12-21(13-15-24)25-20-31-28-32-29(33-36(28)27(25)30)35-18-16-34(17-19-35)26(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-15,20,26H,16-19,30H2,1H3
InChIKeyIDOJUOXQJOPDFP-UHFFFAOYSA-N
MW491.60 g/mol
LogP4.29
Rot. Bonds6

About 2-(4-benzhydrylpiperazin-1-yl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

2-(4-benzhydrylpiperazin-1-yl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 2764816) has the molecular formula C29H29N7O and a molecular weight of 491.60 g/mol. Its IUPAC name is 2-(4-benzhydrylpiperazin-1-yl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name2-(4-benzhydrylpiperazin-1-yl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID2764816
Molecular FormulaC29H29N7O
Molecular Weight491.60 g/mol
Exact Mass491.24
IUPAC Name2-(4-benzhydrylpiperazin-1-yl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCOc1ccc(-c2cnc3nc(N4CCN(C(c5ccccc5)c5ccccc5)CC4)nn3c2N)cc1
InChIInChI=1S/C29H29N7O/c1-37-24-14-12-21(13-15-24)25-20-31-28-32-29(33-36(28)27(25)30)35-18-16-34(17-19-35)26(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-15,20,26H,16-19,30H2,1H3
InChIKeyIDOJUOXQJOPDFP-UHFFFAOYSA-N
XLogP4.29
TPSA84.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzhydrylpiperazin-1-yl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 2-(4-benzhydrylpiperazin-1-yl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 2764816) is 2-(4-benzhydrylpiperazin-1-yl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 2-(4-benzhydrylpiperazin-1-yl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 2-(4-benzhydrylpiperazin-1-yl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is COc1ccc(-c2cnc3nc(N4CCN(C(c5ccccc5)c5ccccc5)CC4)nn3c2N)cc1.
What is the InChIKey of 2-(4-benzhydrylpiperazin-1-yl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is IDOJUOXQJOPDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O/c1-37-24-14-12-21(13-15-24)25-20-31-28-32-29(33-36(28)27(25)30)35-18-16-34(17-19-35)26(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-15,20,26H,16-19,30H2,1H3.
What are the key properties of 2-(4-benzhydrylpiperazin-1-yl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
2-(4-benzhydrylpiperazin-1-yl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 491.60 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzhydrylpiperazin-1-yl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 2764816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).