7-[4-[2-(2-aminoethylamino)ethylamino]-2,6-difluorophenyl]-5-ethyl-2-fluoro-6-oxopyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile

C25H24F3N7O — CID 168756812

IUPAC7-[4-[2-(2-aminoethylamino)ethylamino]-2,6-difluorophenyl]-5-ethyl-2-fluoro-6-oxopyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile
SMILESCCN1C(=O)N(c2c(F)cc(NCCNCCN)cc2F)c2cc(C#N)ccc2-c2cc(F)cnc21
InChIInChI=1S/C25H24F3N7O/c1-2-34-24-19(10-16(26)14-33-24)18-4-3-15(13-30)9-22(18)35(25(34)36)23-20(27)11-17(12-21(23)28)32-8-7-31-6-5-29/h3-4,9-12,14,31-32H,2,5-8,29H2,1H3
InChIKeyAHKRERJYJGNDNA-UHFFFAOYSA-N
MW495.51 g/mol
LogP4.10
Rot. Bonds8

About 7-[4-[2-(2-aminoethylamino)ethylamino]-2,6-difluorophenyl]-5-ethyl-2-fluoro-6-oxopyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile

7-[4-[2-(2-aminoethylamino)ethylamino]-2,6-difluorophenyl]-5-ethyl-2-fluoro-6-oxopyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile (PubChem CID 168756812) has the molecular formula C25H24F3N7O and a molecular weight of 495.51 g/mol. Its IUPAC name is 7-[4-[2-(2-aminoethylamino)ethylamino]-2,6-difluorophenyl]-5-ethyl-2-fluoro-6-oxopyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile.

Molecular Properties

Compound Name7-[4-[2-(2-aminoethylamino)ethylamino]-2,6-difluorophenyl]-5-ethyl-2-fluoro-6-oxopyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile
PubChem CID168756812
Molecular FormulaC25H24F3N7O
Molecular Weight495.51 g/mol
Exact Mass495.20
IUPAC Name7-[4-[2-(2-aminoethylamino)ethylamino]-2,6-difluorophenyl]-5-ethyl-2-fluoro-6-oxopyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile
SMILESCCN1C(=O)N(c2c(F)cc(NCCNCCN)cc2F)c2cc(C#N)ccc2-c2cc(F)cnc21
InChIInChI=1S/C25H24F3N7O/c1-2-34-24-19(10-16(26)14-33-24)18-4-3-15(13-30)9-22(18)35(25(34)36)23-20(27)11-17(12-21(23)28)32-8-7-31-6-5-29/h3-4,9-12,14,31-32H,2,5-8,29H2,1H3
InChIKeyAHKRERJYJGNDNA-UHFFFAOYSA-N
XLogP4.10
TPSA110.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.51
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-7-[2,6-difluoro-4-[2-[(5-oxopyrrolidin-2-yl)methylamino]ethylamino]phenyl]-5-ethyl-6-oxopyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile
CID 168756876
7-[2,6-difluoro-4-[2-[[(1R,2S)-2-hydroxycyclobutyl]amino]ethylamino]phenyl]-5-ethyl-6-oxo-2-(trifluoromethyl)pyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile
CID 168756841
(3R)-3-[2-[4-(2-chloro-9-cyano-5-ethyl-6-oxopyrido[2,3-d][1,3]benzodiazepin-7-yl)-3,5-difluoroanilino]ethylamino]-4-hydroxybutanoic acid
CID 168756952
2-chloro-7-[2,6-difluoro-4-[[(2R)-1-(methylamino)propan-2-yl]amino]phenyl]-5-ethyl-6-oxopyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile
CID 168756942
7-[2,6-difluoro-4-[2-(2-hydroxyethylamino)ethylamino]phenyl]-2,11-difluoro-5-methyl-6-oxopyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile
CID 168756965
2,9-dichloro-5-ethyl-7-[2-fluoro-4-[2-(2-hydroxyethylamino)ethylamino]phenyl]pyrido[2,3-d][1,3]benzodiazepin-6-one
CID 168756779
2,9-dichloro-7-[2,6-difluoro-4-[2-(methylamino)ethylamino]phenyl]-5-ethyl-1-methylpyrido[2,3-d][1,3]benzodiazepin-6-one
CID 168756906
9-chloro-7-[2,6-difluoro-4-[2-(2-hydroxyethylamino)ethylamino]phenyl]-2-fluoro-5,11-dimethylpyrido[2,3-d][1,3]benzodiazepin-6-one
CID 168756755
5-ethyl-6-oxo-2-(trifluoromethyl)-7H-pyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile
CID 168756907
4-[2-(propylamino)ethylamino]benzonitrile
CID 62664287
3-[[4-(2-aminoethylamino)-6-oxopyridazin-1-yl]methyl]-4-fluorobenzonitrile
CID 103221255
4-[(2-aminoethylamino)methyl]-3-fluorobenzonitrile
CID 62140338

Frequently Asked Questions

What is the IUPAC name of 7-[4-[2-(2-aminoethylamino)ethylamino]-2,6-difluorophenyl]-5-ethyl-2-fluoro-6-oxopyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile?
The IUPAC name of 7-[4-[2-(2-aminoethylamino)ethylamino]-2,6-difluorophenyl]-5-ethyl-2-fluoro-6-oxopyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile (CID 168756812) is 7-[4-[2-(2-aminoethylamino)ethylamino]-2,6-difluorophenyl]-5-ethyl-2-fluoro-6-oxopyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile.
What is the SMILES notation for 7-[4-[2-(2-aminoethylamino)ethylamino]-2,6-difluorophenyl]-5-ethyl-2-fluoro-6-oxopyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile?
The canonical SMILES for 7-[4-[2-(2-aminoethylamino)ethylamino]-2,6-difluorophenyl]-5-ethyl-2-fluoro-6-oxopyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile is CCN1C(=O)N(c2c(F)cc(NCCNCCN)cc2F)c2cc(C#N)ccc2-c2cc(F)cnc21.
What is the InChIKey of 7-[4-[2-(2-aminoethylamino)ethylamino]-2,6-difluorophenyl]-5-ethyl-2-fluoro-6-oxopyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile?
The InChIKey is AHKRERJYJGNDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N7O/c1-2-34-24-19(10-16(26)14-33-24)18-4-3-15(13-30)9-22(18)35(25(34)36)23-20(27)11-17(12-21(23)28)32-8-7-31-6-5-29/h3-4,9-12,14,31-32H,2,5-8,29H2,1H3.
What are the key properties of 7-[4-[2-(2-aminoethylamino)ethylamino]-2,6-difluorophenyl]-5-ethyl-2-fluoro-6-oxopyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile?
7-[4-[2-(2-aminoethylamino)ethylamino]-2,6-difluorophenyl]-5-ethyl-2-fluoro-6-oxopyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile has a molecular weight of 495.51 g/mol, XLogP of 4.10, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[2-(2-aminoethylamino)ethylamino]-2,6-difluorophenyl]-5-ethyl-2-fluoro-6-oxopyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile is sourced from PubChem (CID 168756812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).