2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-N-benzyl-5-fluoroquinoline-3-carboxamide

C24H20FN7O — CID 67124405

IUPAC2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-N-benzyl-5-fluoroquinoline-3-carboxamide
SMILESCC(Nc1ncnc(N)c1C#N)c1nc2cccc(F)c2cc1C(=O)NCc1ccccc1
InChIInChI=1S/C24H20FN7O/c1-14(31-23-18(11-26)22(27)29-13-30-23)21-17(10-16-19(25)8-5-9-20(16)32-21)24(33)28-12-15-6-3-2-4-7-15/h2-10,13-14H,12H2,1H3,(H,28,33)(H3,27,29,30,31)
InChIKeyRAOKTRODYLUPMN-UHFFFAOYSA-N
MW441.47 g/mol
LogP3.72
Rot. Bonds6

About 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-N-benzyl-5-fluoroquinoline-3-carboxamide

2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-N-benzyl-5-fluoroquinoline-3-carboxamide (PubChem CID 67124405) has the molecular formula C24H20FN7O and a molecular weight of 441.47 g/mol. Its IUPAC name is 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-N-benzyl-5-fluoroquinoline-3-carboxamide.

Molecular Properties

Compound Name2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-N-benzyl-5-fluoroquinoline-3-carboxamide
PubChem CID67124405
Molecular FormulaC24H20FN7O
Molecular Weight441.47 g/mol
Exact Mass441.17
IUPAC Name2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-N-benzyl-5-fluoroquinoline-3-carboxamide
SMILESCC(Nc1ncnc(N)c1C#N)c1nc2cccc(F)c2cc1C(=O)NCc1ccccc1
InChIInChI=1S/C24H20FN7O/c1-14(31-23-18(11-26)22(27)29-13-30-23)21-17(10-16-19(25)8-5-9-20(16)32-21)24(33)28-12-15-6-3-2-4-7-15/h2-10,13-14H,12H2,1H3,(H,28,33)(H3,27,29,30,31)
InChIKeyRAOKTRODYLUPMN-UHFFFAOYSA-N
XLogP3.72
TPSA129.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-N-benzyl-5-fluoroquinoline-3-carboxamide with MolForge

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Related Compounds

2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-fluoro-N-propan-2-ylquinoline-3-carboxamide
CID 56591736
2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide
CID 67124310
2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(2-hydroxypropyl)quinoline-3-carboxamide
CID 56592779
2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoroquinoline-3-carboxylic acid;4-amino-6-[[(1S)-1-[8-fluoro-3-(pyrrolidine-1-carbonyl)quinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 158751655
4-amino-6-[[(1R)-1-[6-fluoro-4-(iodomethoxy)-3-phenylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 89007559
2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-(propan-2-yloxymethyl)quinoline-4-carboxamide
CID 123417012
4-amino-6-[[(1R)-1-(6-fluoro-4-phenylcinnolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 68907323
4-amino-6-[[(1R)-1-(4-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 68910111
4-amino-6-[1-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]ethylamino]pyrimidine-5-carbonitrile;tert-butyl N-[1-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]ethyl]carbamate;1-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]ethanamine
CID 160806258
4-amino-6-[[(1S)-1-[6-fluoro-3-phenyl-4-(piperazin-1-ylmethyl)quinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118893390
4-amino-6-[1-[6-fluoro-3-methoxy-4-(piperazine-1-carbonyl)quinolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 56592432
1-[3-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoro-4-oxoquinazolin-3-yl]phenyl]-3-(3-hydroxypropyl)urea
CID 118571871

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-N-benzyl-5-fluoroquinoline-3-carboxamide?
The IUPAC name of 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-N-benzyl-5-fluoroquinoline-3-carboxamide (CID 67124405) is 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-N-benzyl-5-fluoroquinoline-3-carboxamide.
What is the SMILES notation for 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-N-benzyl-5-fluoroquinoline-3-carboxamide?
The canonical SMILES for 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-N-benzyl-5-fluoroquinoline-3-carboxamide is CC(Nc1ncnc(N)c1C#N)c1nc2cccc(F)c2cc1C(=O)NCc1ccccc1.
What is the InChIKey of 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-N-benzyl-5-fluoroquinoline-3-carboxamide?
The InChIKey is RAOKTRODYLUPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN7O/c1-14(31-23-18(11-26)22(27)29-13-30-23)21-17(10-16-19(25)8-5-9-20(16)32-21)24(33)28-12-15-6-3-2-4-7-15/h2-10,13-14H,12H2,1H3,(H,28,33)(H3,27,29,30,31).
What are the key properties of 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-N-benzyl-5-fluoroquinoline-3-carboxamide?
2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-N-benzyl-5-fluoroquinoline-3-carboxamide has a molecular weight of 441.47 g/mol, XLogP of 3.72, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-N-benzyl-5-fluoroquinoline-3-carboxamide is sourced from PubChem (CID 67124405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).