5-chloro-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine

C21H22ClN7O2 — CID 134455444

IUPAC5-chloro-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
SMILESCOc1c(Nc2cc(Cl)nc3c2ncn3C2CCCCO2)cccc1-c1ncn(C)n1
InChIInChI=1S/C21H22ClN7O2/c1-28-11-24-20(27-28)13-6-5-7-14(19(13)30-2)25-15-10-16(22)26-21-18(15)23-12-29(21)17-8-3-4-9-31-17/h5-7,10-12,17H,3-4,8-9H2,1-2H3,(H,25,26)
InChIKeyBMAQQAQWONEMSL-UHFFFAOYSA-N
MW439.91 g/mol
LogP4.33
Rot. Bonds5

About 5-chloro-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine

5-chloro-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (PubChem CID 134455444) has the molecular formula C21H22ClN7O2 and a molecular weight of 439.91 g/mol. Its IUPAC name is 5-chloro-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine.

Molecular Properties

Compound Name5-chloro-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
PubChem CID134455444
Molecular FormulaC21H22ClN7O2
Molecular Weight439.91 g/mol
Exact Mass439.15
IUPAC Name5-chloro-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
SMILESCOc1c(Nc2cc(Cl)nc3c2ncn3C2CCCCO2)cccc1-c1ncn(C)n1
InChIInChI=1S/C21H22ClN7O2/c1-28-11-24-20(27-28)13-6-5-7-14(19(13)30-2)25-15-10-16(22)26-21-18(15)23-12-29(21)17-8-3-4-9-31-17/h5-7,10-12,17H,3-4,8-9H2,1-2H3,(H,25,26)
InChIKeyBMAQQAQWONEMSL-UHFFFAOYSA-N
XLogP4.33
TPSA91.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.91
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?
The IUPAC name of 5-chloro-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (CID 134455444) is 5-chloro-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine.
What is the SMILES notation for 5-chloro-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?
The canonical SMILES for 5-chloro-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is COc1c(Nc2cc(Cl)nc3c2ncn3C2CCCCO2)cccc1-c1ncn(C)n1.
What is the InChIKey of 5-chloro-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?
The InChIKey is BMAQQAQWONEMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN7O2/c1-28-11-24-20(27-28)13-6-5-7-14(19(13)30-2)25-15-10-16(22)26-21-18(15)23-12-29(21)17-8-3-4-9-31-17/h5-7,10-12,17H,3-4,8-9H2,1-2H3,(H,25,26).
What are the key properties of 5-chloro-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?
5-chloro-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine has a molecular weight of 439.91 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 134455444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).