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

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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).