2-(4-fluoroanilino)-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide

C29H23FN6O2 — CID 46929749

IUPAC2-(4-fluoroanilino)-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide
SMILESCNc1nccc(-c2cccnc2Oc2ccc(NC(=O)c3ccccc3Nc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C29H23FN6O2/c1-31-29-33-18-16-26(36-29)24-6-4-17-32-28(24)38-22-14-12-21(13-15-22)35-27(37)23-5-2-3-7-25(23)34-20-10-8-19(30)9-11-20/h2-18,34H,1H3,(H,35,37)(H,31,33,36)
InChIKeyIREKYVHDFKJOHP-UHFFFAOYSA-N
MW506.54 g/mol
LogP6.51
Rot. Bonds8

About 2-(4-fluoroanilino)-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide

2-(4-fluoroanilino)-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide (PubChem CID 46929749) has the molecular formula C29H23FN6O2 and a molecular weight of 506.54 g/mol. Its IUPAC name is 2-(4-fluoroanilino)-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide.

Molecular Properties

Compound Name2-(4-fluoroanilino)-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide
PubChem CID46929749
Molecular FormulaC29H23FN6O2
Molecular Weight506.54 g/mol
Exact Mass506.19
IUPAC Name2-(4-fluoroanilino)-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide
SMILESCNc1nccc(-c2cccnc2Oc2ccc(NC(=O)c3ccccc3Nc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C29H23FN6O2/c1-31-29-33-18-16-26(36-29)24-6-4-17-32-28(24)38-22-14-12-21(13-15-22)35-27(37)23-5-2-3-7-25(23)34-20-10-8-19(30)9-11-20/h2-18,34H,1H3,(H,35,37)(H,31,33,36)
InChIKeyIREKYVHDFKJOHP-UHFFFAOYSA-N
XLogP6.51
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.54
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoroanilino)-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide?
The IUPAC name of 2-(4-fluoroanilino)-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide (CID 46929749) is 2-(4-fluoroanilino)-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide.
What is the SMILES notation for 2-(4-fluoroanilino)-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide?
The canonical SMILES for 2-(4-fluoroanilino)-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide is CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)c3ccccc3Nc3ccc(F)cc3)cc2)n1.
What is the InChIKey of 2-(4-fluoroanilino)-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide?
The InChIKey is IREKYVHDFKJOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN6O2/c1-31-29-33-18-16-26(36-29)24-6-4-17-32-28(24)38-22-14-12-21(13-15-22)35-27(37)23-5-2-3-7-25(23)34-20-10-8-19(30)9-11-20/h2-18,34H,1H3,(H,35,37)(H,31,33,36).
What are the key properties of 2-(4-fluoroanilino)-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide?
2-(4-fluoroanilino)-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide has a molecular weight of 506.54 g/mol, XLogP of 6.51, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoroanilino)-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide is sourced from PubChem (CID 46929749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).