3-[3-[4-(chloromethyl)phenyl]-5-(4-methyl-1,2,4-triazol-3-yl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine

C21H17ClN8 — CID 171496157

IUPAC3-[3-[4-(chloromethyl)phenyl]-5-(4-methyl-1,2,4-triazol-3-yl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
SMILESCn1cnnc1-c1ccc2nc(-c3cccnc3N)n(-c3ccc(CCl)cc3)c2n1
InChIInChI=1S/C21H17ClN8/c1-29-12-25-28-21(29)17-9-8-16-20(27-17)30(14-6-4-13(11-22)5-7-14)19(26-16)15-3-2-10-24-18(15)23/h2-10,12H,11H2,1H3,(H2,23,24)
InChIKeyGXSXWRHCCVDBBG-UHFFFAOYSA-N
MW416.88 g/mol
LogP3.60
Rot. Bonds4

About 3-[3-[4-(chloromethyl)phenyl]-5-(4-methyl-1,2,4-triazol-3-yl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine

3-[3-[4-(chloromethyl)phenyl]-5-(4-methyl-1,2,4-triazol-3-yl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine (PubChem CID 171496157) has the molecular formula C21H17ClN8 and a molecular weight of 416.88 g/mol. Its IUPAC name is 3-[3-[4-(chloromethyl)phenyl]-5-(4-methyl-1,2,4-triazol-3-yl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-[3-[4-(chloromethyl)phenyl]-5-(4-methyl-1,2,4-triazol-3-yl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
PubChem CID171496157
Molecular FormulaC21H17ClN8
Molecular Weight416.88 g/mol
Exact Mass416.13
IUPAC Name3-[3-[4-(chloromethyl)phenyl]-5-(4-methyl-1,2,4-triazol-3-yl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
SMILESCn1cnnc1-c1ccc2nc(-c3cccnc3N)n(-c3ccc(CCl)cc3)c2n1
InChIInChI=1S/C21H17ClN8/c1-29-12-25-28-21(29)17-9-8-16-20(27-17)30(14-6-4-13(11-22)5-7-14)19(26-16)15-3-2-10-24-18(15)23/h2-10,12H,11H2,1H3,(H2,23,24)
InChIKeyGXSXWRHCCVDBBG-UHFFFAOYSA-N
XLogP3.60
TPSA100.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.88
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(chloromethyl)phenyl]-5-(4-methyl-1,2,4-triazol-3-yl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?
The IUPAC name of 3-[3-[4-(chloromethyl)phenyl]-5-(4-methyl-1,2,4-triazol-3-yl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine (CID 171496157) is 3-[3-[4-(chloromethyl)phenyl]-5-(4-methyl-1,2,4-triazol-3-yl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine.
What is the SMILES notation for 3-[3-[4-(chloromethyl)phenyl]-5-(4-methyl-1,2,4-triazol-3-yl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?
The canonical SMILES for 3-[3-[4-(chloromethyl)phenyl]-5-(4-methyl-1,2,4-triazol-3-yl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine is Cn1cnnc1-c1ccc2nc(-c3cccnc3N)n(-c3ccc(CCl)cc3)c2n1.
What is the InChIKey of 3-[3-[4-(chloromethyl)phenyl]-5-(4-methyl-1,2,4-triazol-3-yl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?
The InChIKey is GXSXWRHCCVDBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN8/c1-29-12-25-28-21(29)17-9-8-16-20(27-17)30(14-6-4-13(11-22)5-7-14)19(26-16)15-3-2-10-24-18(15)23/h2-10,12H,11H2,1H3,(H2,23,24).
What are the key properties of 3-[3-[4-(chloromethyl)phenyl]-5-(4-methyl-1,2,4-triazol-3-yl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?
3-[3-[4-(chloromethyl)phenyl]-5-(4-methyl-1,2,4-triazol-3-yl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine has a molecular weight of 416.88 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(chloromethyl)phenyl]-5-(4-methyl-1,2,4-triazol-3-yl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine is sourced from PubChem (CID 171496157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).