3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(4-methoxyphenyl)benzamide

C24H19F2N5O2 — CID 127034844

IUPAC3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(4-methoxyphenyl)benzamide
SMILESCOc1ccc(NC(=O)c2cccc(Nc3ncc(F)c(Nc4ccc(F)cc4)n3)c2)cc1
InChIInChI=1S/C24H19F2N5O2/c1-33-20-11-9-18(10-12-20)29-23(32)15-3-2-4-19(13-15)30-24-27-14-21(26)22(31-24)28-17-7-5-16(25)6-8-17/h2-14H,1H3,(H,29,32)(H2,27,28,30,31)
InChIKeyANEZBPLSXWCDOS-UHFFFAOYSA-N
MW447.45 g/mol
LogP5.50
Rot. Bonds7

About 3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(4-methoxyphenyl)benzamide

3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(4-methoxyphenyl)benzamide (PubChem CID 127034844) has the molecular formula C24H19F2N5O2 and a molecular weight of 447.45 g/mol. Its IUPAC name is 3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(4-methoxyphenyl)benzamide.

Molecular Properties

Compound Name3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(4-methoxyphenyl)benzamide
PubChem CID127034844
Molecular FormulaC24H19F2N5O2
Molecular Weight447.45 g/mol
Exact Mass447.15
IUPAC Name3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(4-methoxyphenyl)benzamide
SMILESCOc1ccc(NC(=O)c2cccc(Nc3ncc(F)c(Nc4ccc(F)cc4)n3)c2)cc1
InChIInChI=1S/C24H19F2N5O2/c1-33-20-11-9-18(10-12-20)29-23(32)15-3-2-4-19(13-15)30-24-27-14-21(26)22(31-24)28-17-7-5-16(25)6-8-17/h2-14H,1H3,(H,29,32)(H2,27,28,30,31)
InChIKeyANEZBPLSXWCDOS-UHFFFAOYSA-N
XLogP5.50
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.45
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(4-methoxyphenyl)benzamide?
The IUPAC name of 3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(4-methoxyphenyl)benzamide (CID 127034844) is 3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(4-methoxyphenyl)benzamide.
What is the SMILES notation for 3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(4-methoxyphenyl)benzamide?
The canonical SMILES for 3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(4-methoxyphenyl)benzamide is COc1ccc(NC(=O)c2cccc(Nc3ncc(F)c(Nc4ccc(F)cc4)n3)c2)cc1.
What is the InChIKey of 3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(4-methoxyphenyl)benzamide?
The InChIKey is ANEZBPLSXWCDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N5O2/c1-33-20-11-9-18(10-12-20)29-23(32)15-3-2-4-19(13-15)30-24-27-14-21(26)22(31-24)28-17-7-5-16(25)6-8-17/h2-14H,1H3,(H,29,32)(H2,27,28,30,31).
What are the key properties of 3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(4-methoxyphenyl)benzamide?
3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(4-methoxyphenyl)benzamide has a molecular weight of 447.45 g/mol, XLogP of 5.50, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(4-methoxyphenyl)benzamide is sourced from PubChem (CID 127034844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).