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

C29H24N6O2 — CID 46929748

IUPAC2-anilino-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide
SMILESCNc1nccc(-c2cccnc2Oc2ccc(NC(=O)c3ccccc3Nc3ccccc3)cc2)n1
InChIInChI=1S/C29H24N6O2/c1-30-29-32-19-17-26(35-29)24-11-7-18-31-28(24)37-22-15-13-21(14-16-22)34-27(36)23-10-5-6-12-25(23)33-20-8-3-2-4-9-20/h2-19,33H,1H3,(H,34,36)(H,30,32,35)
InChIKeyYRIZEPGWRQGUBO-UHFFFAOYSA-N
MW488.55 g/mol
LogP6.37
Rot. Bonds8

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

2-anilino-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide (PubChem CID 46929748) has the molecular formula C29H24N6O2 and a molecular weight of 488.55 g/mol. Its IUPAC name is 2-anilino-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide.

Molecular Properties

Compound Name2-anilino-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide
PubChem CID46929748
Molecular FormulaC29H24N6O2
Molecular Weight488.55 g/mol
Exact Mass488.20
IUPAC Name2-anilino-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide
SMILESCNc1nccc(-c2cccnc2Oc2ccc(NC(=O)c3ccccc3Nc3ccccc3)cc2)n1
InChIInChI=1S/C29H24N6O2/c1-30-29-32-19-17-26(35-29)24-11-7-18-31-28(24)37-22-15-13-21(14-16-22)34-27(36)23-10-5-6-12-25(23)33-20-8-3-2-4-9-20/h2-19,33H,1H3,(H,34,36)(H,30,32,35)
InChIKeyYRIZEPGWRQGUBO-UHFFFAOYSA-N
XLogP6.37
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.55
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-anilino-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide?
The IUPAC name of 2-anilino-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide (CID 46929748) is 2-anilino-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide.
What is the SMILES notation for 2-anilino-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide?
The canonical SMILES for 2-anilino-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide is CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)c3ccccc3Nc3ccccc3)cc2)n1.
What is the InChIKey of 2-anilino-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide?
The InChIKey is YRIZEPGWRQGUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N6O2/c1-30-29-32-19-17-26(35-29)24-11-7-18-31-28(24)37-22-15-13-21(14-16-22)34-27(36)23-10-5-6-12-25(23)33-20-8-3-2-4-9-20/h2-19,33H,1H3,(H,34,36)(H,30,32,35).
What are the key properties of 2-anilino-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide?
2-anilino-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide has a molecular weight of 488.55 g/mol, XLogP of 6.37, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide is sourced from PubChem (CID 46929748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).