N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3,4-bis(trifluoromethyl)benzamide

C25H14F7N7O — CID 130321737

IUPACN-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3,4-bis(trifluoromethyl)benzamide
SMILESO=C(Nc1cc(Nc2ncccc2-c2ncnc3nc[nH]c23)ccc1F)c1ccc(C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C25H14F7N7O/c26-17-6-4-13(38-21-14(2-1-7-33-21)19-20-22(36-10-34-19)37-11-35-20)9-18(17)39-23(40)12-3-5-15(24(27,28)29)16(8-12)25(30,31)32/h1-11H,(H,33,38)(H,39,40)(H,34,35,36,37)
InChIKeyVLGFSUOAVDGTTG-UHFFFAOYSA-N
MW561.42 g/mol
LogP6.59
Rot. Bonds5

About N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3,4-bis(trifluoromethyl)benzamide

N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3,4-bis(trifluoromethyl)benzamide (PubChem CID 130321737) has the molecular formula C25H14F7N7O and a molecular weight of 561.42 g/mol. Its IUPAC name is N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3,4-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3,4-bis(trifluoromethyl)benzamide
PubChem CID130321737
Molecular FormulaC25H14F7N7O
Molecular Weight561.42 g/mol
Exact Mass561.11
IUPAC NameN-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3,4-bis(trifluoromethyl)benzamide
SMILESO=C(Nc1cc(Nc2ncccc2-c2ncnc3nc[nH]c23)ccc1F)c1ccc(C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C25H14F7N7O/c26-17-6-4-13(38-21-14(2-1-7-33-21)19-20-22(36-10-34-19)37-11-35-20)9-18(17)39-23(40)12-3-5-15(24(27,28)29)16(8-12)25(30,31)32/h1-11H,(H,33,38)(H,39,40)(H,34,35,36,37)
InChIKeyVLGFSUOAVDGTTG-UHFFFAOYSA-N
XLogP6.59
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.42
LogP ≤ 56.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3,4-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3,4-bis(trifluoromethyl)benzamide (CID 130321737) is N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3,4-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3,4-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3,4-bis(trifluoromethyl)benzamide is O=C(Nc1cc(Nc2ncccc2-c2ncnc3nc[nH]c23)ccc1F)c1ccc(C(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3,4-bis(trifluoromethyl)benzamide?
The InChIKey is VLGFSUOAVDGTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14F7N7O/c26-17-6-4-13(38-21-14(2-1-7-33-21)19-20-22(36-10-34-19)37-11-35-20)9-18(17)39-23(40)12-3-5-15(24(27,28)29)16(8-12)25(30,31)32/h1-11H,(H,33,38)(H,39,40)(H,34,35,36,37).
What are the key properties of N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3,4-bis(trifluoromethyl)benzamide?
N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3,4-bis(trifluoromethyl)benzamide has a molecular weight of 561.42 g/mol, XLogP of 6.59, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3,4-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 130321737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).