3-[[4-(3-fluoroanilino)pyrimidin-2-yl]amino]benzamide

C17H14FN5O — CID 25138030

IUPAC3-[[4-(3-fluoroanilino)pyrimidin-2-yl]amino]benzamide
SMILESNC(=O)c1cccc(Nc2nccc(Nc3cccc(F)c3)n2)c1
InChIInChI=1S/C17H14FN5O/c18-12-4-2-6-14(10-12)21-15-7-8-20-17(23-15)22-13-5-1-3-11(9-13)16(19)24/h1-10H,(H2,19,24)(H2,20,21,22,23)
InChIKeyQEAKQZWSKOMZSQ-UHFFFAOYSA-N
MW323.33 g/mol
LogP3.20
Rot. Bonds5

About 3-[[4-(3-fluoroanilino)pyrimidin-2-yl]amino]benzamide

3-[[4-(3-fluoroanilino)pyrimidin-2-yl]amino]benzamide (PubChem CID 25138030) has the molecular formula C17H14FN5O and a molecular weight of 323.33 g/mol. Its IUPAC name is 3-[[4-(3-fluoroanilino)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name3-[[4-(3-fluoroanilino)pyrimidin-2-yl]amino]benzamide
PubChem CID25138030
Molecular FormulaC17H14FN5O
Molecular Weight323.33 g/mol
Exact Mass323.12
IUPAC Name3-[[4-(3-fluoroanilino)pyrimidin-2-yl]amino]benzamide
SMILESNC(=O)c1cccc(Nc2nccc(Nc3cccc(F)c3)n2)c1
InChIInChI=1S/C17H14FN5O/c18-12-4-2-6-14(10-12)21-15-7-8-20-17(23-15)22-13-5-1-3-11(9-13)16(19)24/h1-10H,(H2,19,24)(H2,20,21,22,23)
InChIKeyQEAKQZWSKOMZSQ-UHFFFAOYSA-N
XLogP3.20
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-fluoroanilino)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 3-[[4-(3-fluoroanilino)pyrimidin-2-yl]amino]benzamide (CID 25138030) is 3-[[4-(3-fluoroanilino)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 3-[[4-(3-fluoroanilino)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 3-[[4-(3-fluoroanilino)pyrimidin-2-yl]amino]benzamide is NC(=O)c1cccc(Nc2nccc(Nc3cccc(F)c3)n2)c1.
What is the InChIKey of 3-[[4-(3-fluoroanilino)pyrimidin-2-yl]amino]benzamide?
The InChIKey is QEAKQZWSKOMZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5O/c18-12-4-2-6-14(10-12)21-15-7-8-20-17(23-15)22-13-5-1-3-11(9-13)16(19)24/h1-10H,(H2,19,24)(H2,20,21,22,23).
What are the key properties of 3-[[4-(3-fluoroanilino)pyrimidin-2-yl]amino]benzamide?
3-[[4-(3-fluoroanilino)pyrimidin-2-yl]amino]benzamide has a molecular weight of 323.33 g/mol, XLogP of 3.20, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-fluoroanilino)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 25138030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).