2-[4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrazol-1-yl]acetaldehyde;N-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]aniline

C25H33N9O2 — CID 176939213

IUPAC2-[4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrazol-1-yl]acetaldehyde;N-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]aniline
SMILESCNc1ccc(OCCN2CCN(C)CC2)cc1.Nc1nc2cc(-c3cnn(CC=O)c3)ccn2n1
InChIInChI=1S/C14H23N3O.C11H10N6O/c1-15-13-3-5-14(6-4-13)18-12-11-17-9-7-16(2)8-10-17;12-11-14-10-5-8(1-2-17(10)15-11)9-6-13-16(7-9)3-4-18/h3-6,15H,7-12H2,1-2H3;1-2,4-7H,3H2,(H2,12,15)
InChIKeyDMOFMZANDNTFEO-UHFFFAOYSA-N
MW491.60 g/mol
LogP1.73
Rot. Bonds8

About 2-[4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrazol-1-yl]acetaldehyde;N-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]aniline

2-[4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrazol-1-yl]acetaldehyde;N-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]aniline (PubChem CID 176939213) has the molecular formula C25H33N9O2 and a molecular weight of 491.60 g/mol. Its IUPAC name is 2-[4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrazol-1-yl]acetaldehyde;N-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]aniline.

Molecular Properties

Compound Name2-[4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrazol-1-yl]acetaldehyde;N-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]aniline
PubChem CID176939213
Molecular FormulaC25H33N9O2
Molecular Weight491.60 g/mol
Exact Mass491.28
IUPAC Name2-[4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrazol-1-yl]acetaldehyde;N-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]aniline
SMILESCNc1ccc(OCCN2CCN(C)CC2)cc1.Nc1nc2cc(-c3cnn(CC=O)c3)ccn2n1
InChIInChI=1S/C14H23N3O.C11H10N6O/c1-15-13-3-5-14(6-4-13)18-12-11-17-9-7-16(2)8-10-17;12-11-14-10-5-8(1-2-17(10)15-11)9-6-13-16(7-9)3-4-18/h3-6,15H,7-12H2,1-2H3;1-2,4-7H,3H2,(H2,12,15)
InChIKeyDMOFMZANDNTFEO-UHFFFAOYSA-N
XLogP1.73
TPSA118.84 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.60
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrazol-1-yl]-N-[4-(2-methoxyethoxy)phenyl]acetamide
CID 176939220
2-[4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrazol-1-yl]-N-(4-ethoxyphenyl)acetamide
CID 176939316
5-amino-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 155955431
N-(1-acetyl-3,3-dimethyl-2H-indol-6-yl)-2-[4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrazol-1-yl]acetamide
CID 176939179
7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 82556371
5-[2-(4-methylpiperazin-1-yl)ethoxy]pyridin-2-amine
CID 118271335
5-[2-(4-methylpiperazin-1-yl)ethoxy]pyridine-2-carbaldehyde
CID 82892009
5-(1-propylpyrazol-4-yl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 59589769
2-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]acetic acid
CID 59589906
3-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]but-2-enamide
CID 71993668
(2R)-2-amino-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]propanamide
CID 119903586
N-methyl-4-(2-pyrazol-1-ylethoxy)aniline
CID 39205104

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrazol-1-yl]acetaldehyde;N-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]aniline?
The IUPAC name of 2-[4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrazol-1-yl]acetaldehyde;N-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]aniline (CID 176939213) is 2-[4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrazol-1-yl]acetaldehyde;N-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]aniline.
What is the SMILES notation for 2-[4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrazol-1-yl]acetaldehyde;N-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]aniline?
The canonical SMILES for 2-[4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrazol-1-yl]acetaldehyde;N-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]aniline is CNc1ccc(OCCN2CCN(C)CC2)cc1.Nc1nc2cc(-c3cnn(CC=O)c3)ccn2n1.
What is the InChIKey of 2-[4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrazol-1-yl]acetaldehyde;N-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]aniline?
The InChIKey is DMOFMZANDNTFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O.C11H10N6O/c1-15-13-3-5-14(6-4-13)18-12-11-17-9-7-16(2)8-10-17;12-11-14-10-5-8(1-2-17(10)15-11)9-6-13-16(7-9)3-4-18/h3-6,15H,7-12H2,1-2H3;1-2,4-7H,3H2,(H2,12,15).
What are the key properties of 2-[4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrazol-1-yl]acetaldehyde;N-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]aniline?
2-[4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrazol-1-yl]acetaldehyde;N-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]aniline has a molecular weight of 491.60 g/mol, XLogP of 1.73, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrazol-1-yl]acetaldehyde;N-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]aniline is sourced from PubChem (CID 176939213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).