[4-[(5-methyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl] 2-methylbenzoate

C25H20N6O2 — CID 53045823

IUPAC[4-[(5-methyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl] 2-methylbenzoate
SMILESCc1cc(Nc2ccc(OC(=O)c3ccccc3C)cc2)n2nc(-c3cccnc3)nc2n1
InChIInChI=1S/C25H20N6O2/c1-16-6-3-4-8-21(16)24(32)33-20-11-9-19(10-12-20)28-22-14-17(2)27-25-29-23(30-31(22)25)18-7-5-13-26-15-18/h3-15,28H,1-2H3
InChIKeyLTUWPUPHMXUSAJ-UHFFFAOYSA-N
MW436.48 g/mol
LogP4.77
Rot. Bonds5

About [4-[(5-methyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl] 2-methylbenzoate

[4-[(5-methyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl] 2-methylbenzoate (PubChem CID 53045823) has the molecular formula C25H20N6O2 and a molecular weight of 436.48 g/mol. Its IUPAC name is [4-[(5-methyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl] 2-methylbenzoate.

Molecular Properties

Compound Name[4-[(5-methyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl] 2-methylbenzoate
PubChem CID53045823
Molecular FormulaC25H20N6O2
Molecular Weight436.48 g/mol
Exact Mass436.16
IUPAC Name[4-[(5-methyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl] 2-methylbenzoate
SMILESCc1cc(Nc2ccc(OC(=O)c3ccccc3C)cc2)n2nc(-c3cccnc3)nc2n1
InChIInChI=1S/C25H20N6O2/c1-16-6-3-4-8-21(16)24(32)33-20-11-9-19(10-12-20)28-22-14-17(2)27-25-29-23(30-31(22)25)18-7-5-13-26-15-18/h3-15,28H,1-2H3
InChIKeyLTUWPUPHMXUSAJ-UHFFFAOYSA-N
XLogP4.77
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(5-methyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl] 3-methylbenzoate
CID 53045827
5-methyl-N-(2-methylphenyl)-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 52998550
N-benzyl-4-[(5-methyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzamide
CID 53045967
4-[(5-methyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-N-(pyridin-3-ylmethyl)benzamide
CID 53045981
[4-[(5-methyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]-morpholin-4-ylmethanone
CID 53045960
N-[4-(dimethylamino)phenyl]-4-[(5-methyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzamide
CID 53045966
3-[(5-methyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-N-propylbenzamide
CID 53046018
1-[3-[(5-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]ethanone
CID 23608422
N-(3-fluorophenyl)-3-[(5-methyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]propanamide
CID 53045793
N-(4-fluorophenyl)-5-methyl-2-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 23608616
N-(furan-2-ylmethyl)-3-[(5-methyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]propanamide
CID 53045799
N-(3-methoxyphenyl)-5-propan-2-yl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 53045668

Frequently Asked Questions

What is the IUPAC name of [4-[(5-methyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl] 2-methylbenzoate?
The IUPAC name of [4-[(5-methyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl] 2-methylbenzoate (CID 53045823) is [4-[(5-methyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl] 2-methylbenzoate.
What is the SMILES notation for [4-[(5-methyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl] 2-methylbenzoate?
The canonical SMILES for [4-[(5-methyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl] 2-methylbenzoate is Cc1cc(Nc2ccc(OC(=O)c3ccccc3C)cc2)n2nc(-c3cccnc3)nc2n1.
What is the InChIKey of [4-[(5-methyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl] 2-methylbenzoate?
The InChIKey is LTUWPUPHMXUSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O2/c1-16-6-3-4-8-21(16)24(32)33-20-11-9-19(10-12-20)28-22-14-17(2)27-25-29-23(30-31(22)25)18-7-5-13-26-15-18/h3-15,28H,1-2H3.
What are the key properties of [4-[(5-methyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl] 2-methylbenzoate?
[4-[(5-methyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl] 2-methylbenzoate has a molecular weight of 436.48 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-methyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl] 2-methylbenzoate is sourced from PubChem (CID 53045823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).