(4-methylpiperazin-1-yl)-[3-(1-methyl-4-pyrimidin-2-ylpiperazin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone

C21H27N9O — CID 131650706

IUPAC(4-methylpiperazin-1-yl)-[3-(1-methyl-4-pyrimidin-2-ylpiperazin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone
SMILESCN1CCN(C(=O)c2ccc3nnc(C4CN(c5ncccn5)CCN4C)n3c2)CC1
InChIInChI=1S/C21H27N9O/c1-26-8-11-28(12-9-26)20(31)16-4-5-18-24-25-19(30(18)14-16)17-15-29(13-10-27(17)2)21-22-6-3-7-23-21/h3-7,14,17H,8-13,15H2,1-2H3
InChIKeyUEKYEVNOOJLGPO-UHFFFAOYSA-N
MW421.51 g/mol
LogP0.40
Rot. Bonds3

About (4-methylpiperazin-1-yl)-[3-(1-methyl-4-pyrimidin-2-ylpiperazin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone

(4-methylpiperazin-1-yl)-[3-(1-methyl-4-pyrimidin-2-ylpiperazin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone (PubChem CID 131650706) has the molecular formula C21H27N9O and a molecular weight of 421.51 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[3-(1-methyl-4-pyrimidin-2-ylpiperazin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-[3-(1-methyl-4-pyrimidin-2-ylpiperazin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone
PubChem CID131650706
Molecular FormulaC21H27N9O
Molecular Weight421.51 g/mol
Exact Mass421.23
IUPAC Name(4-methylpiperazin-1-yl)-[3-(1-methyl-4-pyrimidin-2-ylpiperazin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone
SMILESCN1CCN(C(=O)c2ccc3nnc(C4CN(c5ncccn5)CCN4C)n3c2)CC1
InChIInChI=1S/C21H27N9O/c1-26-8-11-28(12-9-26)20(31)16-4-5-18-24-25-19(30(18)14-16)17-15-29(13-10-27(17)2)21-22-6-3-7-23-21/h3-7,14,17H,8-13,15H2,1-2H3
InChIKeyUEKYEVNOOJLGPO-UHFFFAOYSA-N
XLogP0.40
TPSA86.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (4-methylpiperazin-1-yl)-[3-(1-methyl-4-pyrimidin-2-ylpiperazin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone with MolForge

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Related Compounds

3-[(2R)-1-methyl-4-pyrimidin-2-ylpiperazin-2-yl]-N-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 97448676
N-cyclobutyl-3-[(2R)-1-methyl-4-pyrimidin-2-ylpiperazin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 97448670
3-(1-methyl-4-pyrimidin-2-ylpiperazin-2-yl)-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 131657175
N-benzyl-3-[(2S)-1-methyl-4-pyrimidin-2-ylpiperazin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 98776744
3-(1-methyl-4-pyrimidin-2-ylpiperazin-2-yl)-N-(pyridin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 131654388
N-(6-methyl-3-pyridinyl)-3-(1-methyl-4-pyrimidin-2-ylpiperazin-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 131651617
N-[2-(diethylamino)ethyl]-3-[(2R)-1-methyl-4-pyrimidin-2-ylpiperazin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 97448692
3-(1-methyl-4-pyrimidin-2-ylpiperazin-2-yl)-N-(pyridin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155851701
[3-[1-methyl-4-(pyridin-2-ylmethyl)piperazin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-piperidin-1-ylmethanone
CID 134068912
N,N,4-trimethyl-3-[6-(morpholine-4-carbonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperazine-1-carboxamide
CID 134068931
[3-[(2S)-1-methyl-4-methylsulfonylpiperazin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-morpholin-4-ylmethanone
CID 98776711
3-(1,4-dimethylpiperazin-2-yl)-N-(2-pyridin-2-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 131638547

Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)-[3-(1-methyl-4-pyrimidin-2-ylpiperazin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone?
The IUPAC name of (4-methylpiperazin-1-yl)-[3-(1-methyl-4-pyrimidin-2-ylpiperazin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone (CID 131650706) is (4-methylpiperazin-1-yl)-[3-(1-methyl-4-pyrimidin-2-ylpiperazin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone.
What is the SMILES notation for (4-methylpiperazin-1-yl)-[3-(1-methyl-4-pyrimidin-2-ylpiperazin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone?
The canonical SMILES for (4-methylpiperazin-1-yl)-[3-(1-methyl-4-pyrimidin-2-ylpiperazin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone is CN1CCN(C(=O)c2ccc3nnc(C4CN(c5ncccn5)CCN4C)n3c2)CC1.
What is the InChIKey of (4-methylpiperazin-1-yl)-[3-(1-methyl-4-pyrimidin-2-ylpiperazin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone?
The InChIKey is UEKYEVNOOJLGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N9O/c1-26-8-11-28(12-9-26)20(31)16-4-5-18-24-25-19(30(18)14-16)17-15-29(13-10-27(17)2)21-22-6-3-7-23-21/h3-7,14,17H,8-13,15H2,1-2H3.
What are the key properties of (4-methylpiperazin-1-yl)-[3-(1-methyl-4-pyrimidin-2-ylpiperazin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone?
(4-methylpiperazin-1-yl)-[3-(1-methyl-4-pyrimidin-2-ylpiperazin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone has a molecular weight of 421.51 g/mol, XLogP of 0.40, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-[3-(1-methyl-4-pyrimidin-2-ylpiperazin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone is sourced from PubChem (CID 131650706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).