1-cyclopropyl-2-[7-[2-methoxy-3-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone

C27H31N7O3 — CID 162072888

IUPAC1-cyclopropyl-2-[7-[2-methoxy-3-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone
SMILESCOc1c(Nc2cc(CC(=O)C3CC3)nc3c2nc(C)n3C2CCCCO2)cccc1-n1cnc(C)n1
InChIInChI=1S/C27H31N7O3/c1-16-28-15-33(32-16)22-8-6-7-20(26(22)36-3)31-21-13-19(14-23(35)18-10-11-18)30-27-25(21)29-17(2)34(27)24-9-4-5-12-37-24/h6-8,13,15,18,24H,4-5,9-12,14H2,1-3H3,(H,30,31)
InChIKeyOQTUOCRFJJPRSJ-UHFFFAOYSA-N
MW501.59 g/mol
LogP4.60
Rot. Bonds8

About 1-cyclopropyl-2-[7-[2-methoxy-3-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone

1-cyclopropyl-2-[7-[2-methoxy-3-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone (PubChem CID 162072888) has the molecular formula C27H31N7O3 and a molecular weight of 501.59 g/mol. Its IUPAC name is 1-cyclopropyl-2-[7-[2-methoxy-3-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-cyclopropyl-2-[7-[2-methoxy-3-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone
PubChem CID162072888
Molecular FormulaC27H31N7O3
Molecular Weight501.59 g/mol
Exact Mass501.25
IUPAC Name1-cyclopropyl-2-[7-[2-methoxy-3-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone
SMILESCOc1c(Nc2cc(CC(=O)C3CC3)nc3c2nc(C)n3C2CCCCO2)cccc1-n1cnc(C)n1
InChIInChI=1S/C27H31N7O3/c1-16-28-15-33(32-16)22-8-6-7-20(26(22)36-3)31-21-13-19(14-23(35)18-10-11-18)30-27-25(21)29-17(2)34(27)24-9-4-5-12-37-24/h6-8,13,15,18,24H,4-5,9-12,14H2,1-3H3,(H,30,31)
InChIKeyOQTUOCRFJJPRSJ-UHFFFAOYSA-N
XLogP4.60
TPSA108.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[7-[2-methoxy-3-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone?
The IUPAC name of 1-cyclopropyl-2-[7-[2-methoxy-3-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone (CID 162072888) is 1-cyclopropyl-2-[7-[2-methoxy-3-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-cyclopropyl-2-[7-[2-methoxy-3-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone?
The canonical SMILES for 1-cyclopropyl-2-[7-[2-methoxy-3-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone is COc1c(Nc2cc(CC(=O)C3CC3)nc3c2nc(C)n3C2CCCCO2)cccc1-n1cnc(C)n1.
What is the InChIKey of 1-cyclopropyl-2-[7-[2-methoxy-3-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone?
The InChIKey is OQTUOCRFJJPRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O3/c1-16-28-15-33(32-16)22-8-6-7-20(26(22)36-3)31-21-13-19(14-23(35)18-10-11-18)30-27-25(21)29-17(2)34(27)24-9-4-5-12-37-24/h6-8,13,15,18,24H,4-5,9-12,14H2,1-3H3,(H,30,31).
What are the key properties of 1-cyclopropyl-2-[7-[2-methoxy-3-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone?
1-cyclopropyl-2-[7-[2-methoxy-3-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone has a molecular weight of 501.59 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[7-[2-methoxy-3-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone is sourced from PubChem (CID 162072888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).