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

C25H17F4N7O2 — CID 130321711

IUPACN-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-methoxy-5-(trifluoromethyl)benzamide
SMILESCOc1cc(C(=O)Nc2cc(Nc3ncccc3-c3ncnc4nc[nH]c34)ccc2F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H17F4N7O2/c1-38-16-8-13(7-14(9-16)25(27,28)29)24(37)36-19-10-15(4-5-18(19)26)35-22-17(3-2-6-30-22)20-21-23(33-11-31-20)34-12-32-21/h2-12H,1H3,(H,30,35)(H,36,37)(H,31,32,33,34)
InChIKeyVIADEFCKHSOZHF-UHFFFAOYSA-N
MW523.45 g/mol
LogP5.58
Rot. Bonds6

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

N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-methoxy-5-(trifluoromethyl)benzamide (PubChem CID 130321711) has the molecular formula C25H17F4N7O2 and a molecular weight of 523.45 g/mol. Its IUPAC name is N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-methoxy-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-methoxy-5-(trifluoromethyl)benzamide
PubChem CID130321711
Molecular FormulaC25H17F4N7O2
Molecular Weight523.45 g/mol
Exact Mass523.14
IUPAC NameN-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-methoxy-5-(trifluoromethyl)benzamide
SMILESCOc1cc(C(=O)Nc2cc(Nc3ncccc3-c3ncnc4nc[nH]c34)ccc2F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H17F4N7O2/c1-38-16-8-13(7-14(9-16)25(27,28)29)24(37)36-19-10-15(4-5-18(19)26)35-22-17(3-2-6-30-22)20-21-23(33-11-31-20)34-12-32-21/h2-12H,1H3,(H,30,35)(H,36,37)(H,31,32,33,34)
InChIKeyVIADEFCKHSOZHF-UHFFFAOYSA-N
XLogP5.58
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.45
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-methoxy-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-methoxy-5-(trifluoromethyl)benzamide (CID 130321711) is N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-methoxy-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-methoxy-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-methoxy-5-(trifluoromethyl)benzamide is COc1cc(C(=O)Nc2cc(Nc3ncccc3-c3ncnc4nc[nH]c34)ccc2F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-methoxy-5-(trifluoromethyl)benzamide?
The InChIKey is VIADEFCKHSOZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F4N7O2/c1-38-16-8-13(7-14(9-16)25(27,28)29)24(37)36-19-10-15(4-5-18(19)26)35-22-17(3-2-6-30-22)20-21-23(33-11-31-20)34-12-32-21/h2-12H,1H3,(H,30,35)(H,36,37)(H,31,32,33,34).
What are the key properties of N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-methoxy-5-(trifluoromethyl)benzamide?
N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-methoxy-5-(trifluoromethyl)benzamide has a molecular weight of 523.45 g/mol, XLogP of 5.58, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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-methoxy-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 130321711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).