4-[3-(azepan-1-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine

C21H25N9 — CID 118216523

IUPAC4-[3-(azepan-1-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
SMILESCn1nccc1Nc1nccc(-c2ccn3c(CN4CCCCCC4)nnc3c2)n1
InChIInChI=1S/C21H25N9/c1-28-18(7-10-23-28)25-21-22-9-6-17(24-21)16-8-13-30-19(14-16)26-27-20(30)15-29-11-4-2-3-5-12-29/h6-10,13-14H,2-5,11-12,15H2,1H3,(H,22,24,25)
InChIKeyOUFBAMMDXDSMBS-UHFFFAOYSA-N
MW403.49 g/mol
LogP3.04
Rot. Bonds5

About 4-[3-(azepan-1-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine

4-[3-(azepan-1-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (PubChem CID 118216523) has the molecular formula C21H25N9 and a molecular weight of 403.49 g/mol. Its IUPAC name is 4-[3-(azepan-1-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-(azepan-1-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
PubChem CID118216523
Molecular FormulaC21H25N9
Molecular Weight403.49 g/mol
Exact Mass403.22
IUPAC Name4-[3-(azepan-1-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
SMILESCn1nccc1Nc1nccc(-c2ccn3c(CN4CCCCCC4)nnc3c2)n1
InChIInChI=1S/C21H25N9/c1-28-18(7-10-23-28)25-21-22-9-6-17(24-21)16-8-13-30-19(14-16)26-27-20(30)15-29-11-4-2-3-5-12-29/h6-10,13-14H,2-5,11-12,15H2,1H3,(H,22,24,25)
InChIKeyOUFBAMMDXDSMBS-UHFFFAOYSA-N
XLogP3.04
TPSA89.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-[3-(cyclohexylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 118217044
N-(2-methylpyrazol-3-yl)-4-[3-[(1-propan-2-ylcyclopropyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]pyrimidin-2-amine
CID 118209522
3-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propan-1-ol
CID 134217102
4-[3-[(4-methylcyclohexyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 118216827
N-(2-methylpyrazol-3-yl)-4-[3-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]pyrimidin-2-amine
CID 118216988
4-[3-(2-methylpropoxymethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 118216903
1,1,1,3,3,3-hexafluoro-2-[[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propan-2-ol
CID 122619900
4-[3-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 118216678
1,1,1-trifluoro-3-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propan-2-ol
CID 118216593
4-[3-(4-fluoro-2-methylbutyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 129190620
4-[3-[(5-chlorothiophen-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 118217102
4-[3-[(2S)-2-methoxy-3-methylbutyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 118216834

Frequently Asked Questions

What is the IUPAC name of 4-[3-(azepan-1-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The IUPAC name of 4-[3-(azepan-1-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (CID 118216523) is 4-[3-(azepan-1-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[3-(azepan-1-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[3-(azepan-1-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is Cn1nccc1Nc1nccc(-c2ccn3c(CN4CCCCCC4)nnc3c2)n1.
What is the InChIKey of 4-[3-(azepan-1-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The InChIKey is OUFBAMMDXDSMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N9/c1-28-18(7-10-23-28)25-21-22-9-6-17(24-21)16-8-13-30-19(14-16)26-27-20(30)15-29-11-4-2-3-5-12-29/h6-10,13-14H,2-5,11-12,15H2,1H3,(H,22,24,25).
What are the key properties of 4-[3-(azepan-1-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
4-[3-(azepan-1-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine has a molecular weight of 403.49 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(azepan-1-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 118216523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).