2,4-bis[4-(4-amino-2-fluorophenoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,5-bis(dimethylamino)pentan-3-one

C35H36F2N8O3 — CID 174532311

IUPAC2,4-bis[4-(4-amino-2-fluorophenoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,5-bis(dimethylamino)pentan-3-one
SMILESCN(C)CC(C(=O)C(CN(C)C)c1c[nH]c2nccc(Oc3ccc(N)cc3F)c12)c1c[nH]c2nccc(Oc3ccc(N)cc3F)c12
InChIInChI=1S/C35H36F2N8O3/c1-44(2)17-23(21-15-42-34-31(21)29(9-11-40-34)47-27-7-5-19(38)13-25(27)36)33(46)24(18-45(3)4)22-16-43-35-32(22)30(10-12-41-35)48-28-8-6-20(39)14-26(28)37/h5-16,23-24H,17-18,38-39H2,1-4H3,(H,40,42)(H,41,43)
InChIKeyCNUPPZRRSFRNBB-UHFFFAOYSA-N
MW654.72 g/mol
LogP6.03
Rot. Bonds12

About 2,4-bis[4-(4-amino-2-fluorophenoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,5-bis(dimethylamino)pentan-3-one

2,4-bis[4-(4-amino-2-fluorophenoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,5-bis(dimethylamino)pentan-3-one (PubChem CID 174532311) has the molecular formula C35H36F2N8O3 and a molecular weight of 654.72 g/mol. Its IUPAC name is 2,4-bis[4-(4-amino-2-fluorophenoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,5-bis(dimethylamino)pentan-3-one.

Molecular Properties

Compound Name2,4-bis[4-(4-amino-2-fluorophenoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,5-bis(dimethylamino)pentan-3-one
PubChem CID174532311
Molecular FormulaC35H36F2N8O3
Molecular Weight654.72 g/mol
Exact Mass654.29
IUPAC Name2,4-bis[4-(4-amino-2-fluorophenoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,5-bis(dimethylamino)pentan-3-one
SMILESCN(C)CC(C(=O)C(CN(C)C)c1c[nH]c2nccc(Oc3ccc(N)cc3F)c12)c1c[nH]c2nccc(Oc3ccc(N)cc3F)c12
InChIInChI=1S/C35H36F2N8O3/c1-44(2)17-23(21-15-42-34-31(21)29(9-11-40-34)47-27-7-5-19(38)13-25(27)36)33(46)24(18-45(3)4)22-16-43-35-32(22)30(10-12-41-35)48-28-8-6-20(39)14-26(28)37/h5-16,23-24H,17-18,38-39H2,1-4H3,(H,40,42)(H,41,43)
InChIKeyCNUPPZRRSFRNBB-UHFFFAOYSA-N
XLogP6.03
TPSA151.41 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.72
LogP ≤ 56.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-amino-2-fluorophenoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(dimethylamino)ethanol
CID 143163667
1-[4-(4-amino-2-fluorophenoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trichloroethanone
CID 21081505
4-[[3-[3-(N,2-dimethylanilino)prop-1-ynyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3-fluoroaniline
CID 69085248
2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N,N-dimethylpropanamide
CID 146301862
2-amino-N-[3-(dimethylamino)propyl]-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propanamide
CID 135261095
6-chloro-4-N-[4-[(3-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]pyrimidine-2,4-diamine
CID 11639894
(2S)-2-amino-1-[3-[(dimethylamino)methyl]azetidin-1-yl]-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one
CID 135260719
3-[4-(4-amino-2-fluorophenoxy)-2-pyridinyl]-1,1-dimethylurea
CID 23153283
2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N-(1-methylpyrrolidin-3-yl)propanamide
CID 166730256
(2S)-2-amino-3-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]-N-cyclohexylpropanamide
CID 135261017
(2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N-[(1-methylazetidin-3-yl)methyl]propanamide
CID 135260805
[5-fluoro-2-[3-fluoro-4-[(3-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]anilino]-4,6-dihydro-1,3-oxazin-5-yl]methanol
CID 137424152

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[4-(4-amino-2-fluorophenoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,5-bis(dimethylamino)pentan-3-one?
The IUPAC name of 2,4-bis[4-(4-amino-2-fluorophenoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,5-bis(dimethylamino)pentan-3-one (CID 174532311) is 2,4-bis[4-(4-amino-2-fluorophenoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,5-bis(dimethylamino)pentan-3-one.
What is the SMILES notation for 2,4-bis[4-(4-amino-2-fluorophenoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,5-bis(dimethylamino)pentan-3-one?
The canonical SMILES for 2,4-bis[4-(4-amino-2-fluorophenoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,5-bis(dimethylamino)pentan-3-one is CN(C)CC(C(=O)C(CN(C)C)c1c[nH]c2nccc(Oc3ccc(N)cc3F)c12)c1c[nH]c2nccc(Oc3ccc(N)cc3F)c12.
What is the InChIKey of 2,4-bis[4-(4-amino-2-fluorophenoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,5-bis(dimethylamino)pentan-3-one?
The InChIKey is CNUPPZRRSFRNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F2N8O3/c1-44(2)17-23(21-15-42-34-31(21)29(9-11-40-34)47-27-7-5-19(38)13-25(27)36)33(46)24(18-45(3)4)22-16-43-35-32(22)30(10-12-41-35)48-28-8-6-20(39)14-26(28)37/h5-16,23-24H,17-18,38-39H2,1-4H3,(H,40,42)(H,41,43).
What are the key properties of 2,4-bis[4-(4-amino-2-fluorophenoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,5-bis(dimethylamino)pentan-3-one?
2,4-bis[4-(4-amino-2-fluorophenoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,5-bis(dimethylamino)pentan-3-one has a molecular weight of 654.72 g/mol, XLogP of 6.03, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[4-(4-amino-2-fluorophenoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,5-bis(dimethylamino)pentan-3-one is sourced from PubChem (CID 174532311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).