3,5-difluoro-N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide

C23H14F3N7O — CID 139548472

IUPAC3,5-difluoro-N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide
SMILESO=C(Nc1cc(Nc2ncccc2-c2ncnc3nc[nH]c23)ccc1F)c1cc(F)cc(F)c1
InChIInChI=1S/C23H14F3N7O/c24-13-6-12(7-14(25)8-13)23(34)33-18-9-15(3-4-17(18)26)32-21-16(2-1-5-27-21)19-20-22(30-10-28-19)31-11-29-20/h1-11H,(H,27,32)(H,33,34)(H,28,29,30,31)
InChIKeyMMJAXQKJOGXVDU-UHFFFAOYSA-N
MW461.41 g/mol
LogP4.83
Rot. Bonds5

About 3,5-difluoro-N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide

3,5-difluoro-N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide (PubChem CID 139548472) has the molecular formula C23H14F3N7O and a molecular weight of 461.41 g/mol. Its IUPAC name is 3,5-difluoro-N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide.

Molecular Properties

Compound Name3,5-difluoro-N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide
PubChem CID139548472
Molecular FormulaC23H14F3N7O
Molecular Weight461.41 g/mol
Exact Mass461.12
IUPAC Name3,5-difluoro-N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide
SMILESO=C(Nc1cc(Nc2ncccc2-c2ncnc3nc[nH]c23)ccc1F)c1cc(F)cc(F)c1
InChIInChI=1S/C23H14F3N7O/c24-13-6-12(7-14(25)8-13)23(34)33-18-9-15(3-4-17(18)26)32-21-16(2-1-5-27-21)19-20-22(30-10-28-19)31-11-29-20/h1-11H,(H,27,32)(H,33,34)(H,28,29,30,31)
InChIKeyMMJAXQKJOGXVDU-UHFFFAOYSA-N
XLogP4.83
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.41
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3,5-dimethoxybenzamide
CID 130321813
N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3,4-bis(trifluoromethyl)benzamide
CID 130321737
N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(trifluoromethoxy)benzamide
CID 130321837
N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-methoxy-5-(trifluoromethoxy)benzamide
CID 130321819
3-(2-cyanopropan-2-yl)-4-fluoro-N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide
CID 130321831
N-[2-methoxy-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 130321776
4-chloro-3-methyl-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide
CID 118720458
3-(dimethylamino)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide
CID 73331320
N-(2-fluorophenyl)-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 137353527
5-(4-fluorophenyl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1,3-thiazole-4-carboxamide
CID 169200027
1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine
CID 130321893
2-cyclopropyl-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]pyridine-4-carboxamide
CID 164905409

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide?
The IUPAC name of 3,5-difluoro-N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide (CID 139548472) is 3,5-difluoro-N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide.
What is the SMILES notation for 3,5-difluoro-N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide?
The canonical SMILES for 3,5-difluoro-N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide is O=C(Nc1cc(Nc2ncccc2-c2ncnc3nc[nH]c23)ccc1F)c1cc(F)cc(F)c1.
What is the InChIKey of 3,5-difluoro-N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide?
The InChIKey is MMJAXQKJOGXVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F3N7O/c24-13-6-12(7-14(25)8-13)23(34)33-18-9-15(3-4-17(18)26)32-21-16(2-1-5-27-21)19-20-22(30-10-28-19)31-11-29-20/h1-11H,(H,27,32)(H,33,34)(H,28,29,30,31).
What are the key properties of 3,5-difluoro-N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide?
3,5-difluoro-N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide has a molecular weight of 461.41 g/mol, XLogP of 4.83, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide is sourced from PubChem (CID 139548472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).