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

C28H31N5O3S — CID 159985939

IUPAC1-cyclopropyl-2-[7-[2-methoxy-3-(4-methyl-1,3-thiazol-2-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-c1nc(C)cs1
InChIInChI=1S/C28H31N5O3S/c1-16-15-37-28(29-16)20-7-6-8-21(26(20)35-3)32-22-13-19(14-23(34)18-10-11-18)31-27-25(22)30-17(2)33(27)24-9-4-5-12-36-24/h6-8,13,15,18,24H,4-5,9-12,14H2,1-3H3,(H,31,32)
InChIKeyQSQCXPDQQAUOLY-UHFFFAOYSA-N
MW517.66 g/mol
LogP6.14
Rot. Bonds8

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

1-cyclopropyl-2-[7-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone (PubChem CID 159985939) has the molecular formula C28H31N5O3S and a molecular weight of 517.66 g/mol. Its IUPAC name is 1-cyclopropyl-2-[7-[2-methoxy-3-(4-methyl-1,3-thiazol-2-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-(4-methyl-1,3-thiazol-2-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone
PubChem CID159985939
Molecular FormulaC28H31N5O3S
Molecular Weight517.66 g/mol
Exact Mass517.21
IUPAC Name1-cyclopropyl-2-[7-[2-methoxy-3-(4-methyl-1,3-thiazol-2-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-c1nc(C)cs1
InChIInChI=1S/C28H31N5O3S/c1-16-15-37-28(29-16)20-7-6-8-21(26(20)35-3)32-22-13-19(14-23(34)18-10-11-18)31-27-25(22)30-17(2)33(27)24-9-4-5-12-36-24/h6-8,13,15,18,24H,4-5,9-12,14H2,1-3H3,(H,31,32)
InChIKeyQSQCXPDQQAUOLY-UHFFFAOYSA-N
XLogP6.14
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.66
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[7-[2-methoxy-3-(4-methyl-1,3-thiazol-2-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-(4-methyl-1,3-thiazol-2-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone (CID 159985939) is 1-cyclopropyl-2-[7-[2-methoxy-3-(4-methyl-1,3-thiazol-2-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-(4-methyl-1,3-thiazol-2-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-(4-methyl-1,3-thiazol-2-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-c1nc(C)cs1.
What is the InChIKey of 1-cyclopropyl-2-[7-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone?
The InChIKey is QSQCXPDQQAUOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3S/c1-16-15-37-28(29-16)20-7-6-8-21(26(20)35-3)32-22-13-19(14-23(34)18-10-11-18)31-27-25(22)30-17(2)33(27)24-9-4-5-12-36-24/h6-8,13,15,18,24H,4-5,9-12,14H2,1-3H3,(H,31,32).
What are the key properties of 1-cyclopropyl-2-[7-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone?
1-cyclopropyl-2-[7-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone has a molecular weight of 517.66 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[7-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone is sourced from PubChem (CID 159985939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).