3-[(6-fluoroquinolin-4-yl)amino]-N-[4-[(2-methyl-4-pyridinyl)amino]phenyl]benzamide

C28H22FN5O — CID 166833012

IUPAC3-[(6-fluoroquinolin-4-yl)amino]-N-[4-[(2-methyl-4-pyridinyl)amino]phenyl]benzamide
SMILESCc1cc(Nc2ccc(NC(=O)c3cccc(Nc4ccnc5ccc(F)cc45)c3)cc2)ccn1
InChIInChI=1S/C28H22FN5O/c1-18-15-24(11-13-30-18)32-21-6-8-22(9-7-21)34-28(35)19-3-2-4-23(16-19)33-27-12-14-31-26-10-5-20(29)17-25(26)27/h2-17H,1H3,(H,30,32)(H,31,33)(H,34,35)
InChIKeyDNZKXRKGZHPUHK-UHFFFAOYSA-N
MW463.52 g/mol
LogP6.82
Rot. Bonds6

About 3-[(6-fluoroquinolin-4-yl)amino]-N-[4-[(2-methyl-4-pyridinyl)amino]phenyl]benzamide

3-[(6-fluoroquinolin-4-yl)amino]-N-[4-[(2-methyl-4-pyridinyl)amino]phenyl]benzamide (PubChem CID 166833012) has the molecular formula C28H22FN5O and a molecular weight of 463.52 g/mol. Its IUPAC name is 3-[(6-fluoroquinolin-4-yl)amino]-N-[4-[(2-methyl-4-pyridinyl)amino]phenyl]benzamide.

Molecular Properties

Compound Name3-[(6-fluoroquinolin-4-yl)amino]-N-[4-[(2-methyl-4-pyridinyl)amino]phenyl]benzamide
PubChem CID166833012
Molecular FormulaC28H22FN5O
Molecular Weight463.52 g/mol
Exact Mass463.18
IUPAC Name3-[(6-fluoroquinolin-4-yl)amino]-N-[4-[(2-methyl-4-pyridinyl)amino]phenyl]benzamide
SMILESCc1cc(Nc2ccc(NC(=O)c3cccc(Nc4ccnc5ccc(F)cc45)c3)cc2)ccn1
InChIInChI=1S/C28H22FN5O/c1-18-15-24(11-13-30-18)32-21-6-8-22(9-7-21)34-28(35)19-3-2-4-23(16-19)33-27-12-14-31-26-10-5-20(29)17-25(26)27/h2-17H,1H3,(H,30,32)(H,31,33)(H,34,35)
InChIKeyDNZKXRKGZHPUHK-UHFFFAOYSA-N
XLogP6.82
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.52
LogP ≤ 56.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(6-fluoroquinolin-4-yl)amino]-N-[3-[(2-methyl-4-pyridinyl)amino]phenyl]benzamide
CID 166834800
N-(3-anilino-5-fluorophenyl)-3-[(6-fluoroquinolin-4-yl)amino]benzamide
CID 170001867
N-(3-anilinophenyl)-3-[(6-fluoroquinolin-4-yl)amino]-5-methylbenzamide
CID 170001843
4-fluoro-3-[(6-fluoroquinolin-4-yl)amino]-N-[3-(pyridin-4-ylamino)phenyl]benzamide
CID 157042717
3-[(6-fluoroquinolin-4-yl)amino]-N-[3-[(2-methyl-4-pyridinyl)amino]cyclohexyl]benzamide
CID 170018376
3-[(6-fluoroquinolin-4-yl)amino]-N-(3-pyridin-4-yloxyphenyl)benzamide
CID 157042860
3-[(6-cyanoquinolin-4-yl)amino]-N-[4-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]benzamide
CID 157042727
3-[(1-methylpyridin-1-ium-4-yl)amino]-N-[4-(quinolin-4-ylamino)phenyl]benzamide
CID 24858115
N-(3-anilinophenyl)-3-[(6-fluoroquinolin-4-yl)amino]-2-methylbenzamide
CID 170001846
3-[(6-ethynylquinolin-4-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide
CID 163915964
3-[(6-fluoroquinolin-4-yl)amino]-N-[3-(piperidin-4-ylamino)phenyl]benzamide
CID 166834688
4-[(2-methyl-4-pyridinyl)amino]-N-[4-[(2-methyl-4-pyridinyl)amino]phenyl]benzamide
CID 157044269

Frequently Asked Questions

What is the IUPAC name of 3-[(6-fluoroquinolin-4-yl)amino]-N-[4-[(2-methyl-4-pyridinyl)amino]phenyl]benzamide?
The IUPAC name of 3-[(6-fluoroquinolin-4-yl)amino]-N-[4-[(2-methyl-4-pyridinyl)amino]phenyl]benzamide (CID 166833012) is 3-[(6-fluoroquinolin-4-yl)amino]-N-[4-[(2-methyl-4-pyridinyl)amino]phenyl]benzamide.
What is the SMILES notation for 3-[(6-fluoroquinolin-4-yl)amino]-N-[4-[(2-methyl-4-pyridinyl)amino]phenyl]benzamide?
The canonical SMILES for 3-[(6-fluoroquinolin-4-yl)amino]-N-[4-[(2-methyl-4-pyridinyl)amino]phenyl]benzamide is Cc1cc(Nc2ccc(NC(=O)c3cccc(Nc4ccnc5ccc(F)cc45)c3)cc2)ccn1.
What is the InChIKey of 3-[(6-fluoroquinolin-4-yl)amino]-N-[4-[(2-methyl-4-pyridinyl)amino]phenyl]benzamide?
The InChIKey is DNZKXRKGZHPUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN5O/c1-18-15-24(11-13-30-18)32-21-6-8-22(9-7-21)34-28(35)19-3-2-4-23(16-19)33-27-12-14-31-26-10-5-20(29)17-25(26)27/h2-17H,1H3,(H,30,32)(H,31,33)(H,34,35).
What are the key properties of 3-[(6-fluoroquinolin-4-yl)amino]-N-[4-[(2-methyl-4-pyridinyl)amino]phenyl]benzamide?
3-[(6-fluoroquinolin-4-yl)amino]-N-[4-[(2-methyl-4-pyridinyl)amino]phenyl]benzamide has a molecular weight of 463.52 g/mol, XLogP of 6.82, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-fluoroquinolin-4-yl)amino]-N-[4-[(2-methyl-4-pyridinyl)amino]phenyl]benzamide is sourced from PubChem (CID 166833012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).