5-[3-[(2,5-dimethylpyrazol-3-yl)methylamino]phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine

C30H34N8O — CID 59589568

IUPAC5-[3-[(2,5-dimethylpyrazol-3-yl)methylamino]phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCc1cc(CNc2cccc(-c3cccc4nc(Nc5ccc(OCCN6CCCC6)cc5)nn34)c2)n(C)n1
InChIInChI=1S/C30H34N8O/c1-22-19-26(36(2)34-22)21-31-25-8-5-7-23(20-25)28-9-6-10-29-33-30(35-38(28)29)32-24-11-13-27(14-12-24)39-18-17-37-15-3-4-16-37/h5-14,19-20,31H,3-4,15-18,21H2,1-2H3,(H,32,35)
InChIKeyRPQHUBQEOUTHIX-UHFFFAOYSA-N
MW522.66 g/mol
LogP5.27
Rot. Bonds10

About 5-[3-[(2,5-dimethylpyrazol-3-yl)methylamino]phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine

5-[3-[(2,5-dimethylpyrazol-3-yl)methylamino]phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 59589568) has the molecular formula C30H34N8O and a molecular weight of 522.66 g/mol. Its IUPAC name is 5-[3-[(2,5-dimethylpyrazol-3-yl)methylamino]phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

Molecular Properties

Compound Name5-[3-[(2,5-dimethylpyrazol-3-yl)methylamino]phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
PubChem CID59589568
Molecular FormulaC30H34N8O
Molecular Weight522.66 g/mol
Exact Mass522.29
IUPAC Name5-[3-[(2,5-dimethylpyrazol-3-yl)methylamino]phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCc1cc(CNc2cccc(-c3cccc4nc(Nc5ccc(OCCN6CCCC6)cc5)nn34)c2)n(C)n1
InChIInChI=1S/C30H34N8O/c1-22-19-26(36(2)34-22)21-31-25-8-5-7-23(20-25)28-9-6-10-29-33-30(35-38(28)29)32-24-11-13-27(14-12-24)39-18-17-37-15-3-4-16-37/h5-14,19-20,31H,3-4,15-18,21H2,1-2H3,(H,32,35)
InChIKeyRPQHUBQEOUTHIX-UHFFFAOYSA-N
XLogP5.27
TPSA84.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.66
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[3-[(2,5-dimethylpyrazol-3-yl)methylamino]phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2,5-dimethylpyrazol-3-yl)methylamino]phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The IUPAC name of 5-[3-[(2,5-dimethylpyrazol-3-yl)methylamino]phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 59589568) is 5-[3-[(2,5-dimethylpyrazol-3-yl)methylamino]phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine.
What is the SMILES notation for 5-[3-[(2,5-dimethylpyrazol-3-yl)methylamino]phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The canonical SMILES for 5-[3-[(2,5-dimethylpyrazol-3-yl)methylamino]phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine is Cc1cc(CNc2cccc(-c3cccc4nc(Nc5ccc(OCCN6CCCC6)cc5)nn34)c2)n(C)n1.
What is the InChIKey of 5-[3-[(2,5-dimethylpyrazol-3-yl)methylamino]phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The InChIKey is RPQHUBQEOUTHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O/c1-22-19-26(36(2)34-22)21-31-25-8-5-7-23(20-25)28-9-6-10-29-33-30(35-38(28)29)32-24-11-13-27(14-12-24)39-18-17-37-15-3-4-16-37/h5-14,19-20,31H,3-4,15-18,21H2,1-2H3,(H,32,35).
What are the key properties of 5-[3-[(2,5-dimethylpyrazol-3-yl)methylamino]phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
5-[3-[(2,5-dimethylpyrazol-3-yl)methylamino]phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 522.66 g/mol, XLogP of 5.27, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2,5-dimethylpyrazol-3-yl)methylamino]phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 59589568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).