1-[7-[[5-[1-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone

C25H28F2N8O — CID 168773392

IUPAC1-[7-[[5-[1-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone
SMILESCC(=O)N1CC2(CCC(Nc3ncc4c(-c5cnc6nc(C)n(CC(F)F)c6c5)c[nH]c4n3)CC2)C1
InChIInChI=1S/C25H28F2N8O/c1-14-31-23-20(35(14)11-21(26)27)7-16(8-28-23)18-9-29-22-19(18)10-30-24(33-22)32-17-3-5-25(6-4-17)12-34(13-25)15(2)36/h7-10,17,21H,3-6,11-13H2,1-2H3,(H2,29,30,32,33)
InChIKeyBLYXVRMXMXEBGW-UHFFFAOYSA-N
MW494.55 g/mol
LogP4.15
Rot. Bonds5

About 1-[7-[[5-[1-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone

1-[7-[[5-[1-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone (PubChem CID 168773392) has the molecular formula C25H28F2N8O and a molecular weight of 494.55 g/mol. Its IUPAC name is 1-[7-[[5-[1-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone.

Molecular Properties

Compound Name1-[7-[[5-[1-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone
PubChem CID168773392
Molecular FormulaC25H28F2N8O
Molecular Weight494.55 g/mol
Exact Mass494.24
IUPAC Name1-[7-[[5-[1-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone
SMILESCC(=O)N1CC2(CCC(Nc3ncc4c(-c5cnc6nc(C)n(CC(F)F)c6c5)c[nH]c4n3)CC2)C1
InChIInChI=1S/C25H28F2N8O/c1-14-31-23-20(35(14)11-21(26)27)7-16(8-28-23)18-9-29-22-19(18)10-30-24(33-22)32-17-3-5-25(6-4-17)12-34(13-25)15(2)36/h7-10,17,21H,3-6,11-13H2,1-2H3,(H2,29,30,32,33)
InChIKeyBLYXVRMXMXEBGW-UHFFFAOYSA-N
XLogP4.15
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[7-[[5-[1-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone with MolForge

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Related Compounds

1-[7-[[5-[1-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-6-yl]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone
CID 168772275
1-[7-[(5-imidazo[1,2-a]pyrimidin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-2-azaspiro[3.5]nonan-2-yl]ethanone
CID 168772915
1-[7-[[5-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone
CID 168772565
[4-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone
CID 168772615
5-[1-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-6-yl]-4-methoxy-N-(1-oxaspiro[3.5]nonan-7-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 168772691
N-[3-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylcyclobutyl]acetamide
CID 168773496
1-[7-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyrazin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone
CID 169277863
[3-[[5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylcyclobutyl]-pyrrolidin-1-ylmethanone
CID 168774027
1-[2-[(5-imidazo[1,2-a]pyrimidin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-7-azaspiro[3.5]nonan-7-yl]ethanone
CID 168773690
N-[(4,4-difluorocyclohexyl)methyl]-5-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 168773196
N-[(1-methylcyclopropyl)methyl]-5-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 168774035
1-[3-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyrazin-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylcyclobutyl]pyrrolidin-2-one
CID 168773371

Frequently Asked Questions

What is the IUPAC name of 1-[7-[[5-[1-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone?
The IUPAC name of 1-[7-[[5-[1-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone (CID 168773392) is 1-[7-[[5-[1-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone.
What is the SMILES notation for 1-[7-[[5-[1-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone?
The canonical SMILES for 1-[7-[[5-[1-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone is CC(=O)N1CC2(CCC(Nc3ncc4c(-c5cnc6nc(C)n(CC(F)F)c6c5)c[nH]c4n3)CC2)C1.
What is the InChIKey of 1-[7-[[5-[1-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone?
The InChIKey is BLYXVRMXMXEBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N8O/c1-14-31-23-20(35(14)11-21(26)27)7-16(8-28-23)18-9-29-22-19(18)10-30-24(33-22)32-17-3-5-25(6-4-17)12-34(13-25)15(2)36/h7-10,17,21H,3-6,11-13H2,1-2H3,(H2,29,30,32,33).
What are the key properties of 1-[7-[[5-[1-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone?
1-[7-[[5-[1-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone has a molecular weight of 494.55 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[[5-[1-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone is sourced from PubChem (CID 168773392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).