4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide

C27H23FN4O — CID 53006991

About 4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide

4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide (PubChem CID 53006991) has the molecular formula C27H23FN4O and a molecular weight of 438.51 g/mol. Its IUPAC name is 4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide.

Molecular Properties

• Compound Name: 4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
• PubChem CID: 53006991
• Molecular Formula: C27H23FN4O
• Molecular Weight: 438.51 g/mol
• Exact Mass: 438.19
• IUPAC Name: 4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
• SMILES: O=C(NC1CCCc2ccccc21)c1ccc(Nc2ccnc(-c3cccc(F)c3)n2)cc1
• InChI: InChI=1S/C27H23FN4O/c28-21-8-3-7-20(17-21)26-29-16-15-25(32-26)30-22-13-11-19(12-14-22)27(33)31-24-10-4-6-18-5-1-2-9-23(18)24/h1-3,5,7-9,11-17,24H,4,6,10H2,(H,31,33)(H,29,30,32)
• InChIKey: MDOJEZBLEPGMLF-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 66.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.51
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide?

The IUPAC name of 4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide (CID 53006991) is 4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide.

What is the SMILES notation for 4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide?

The canonical SMILES for 4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide is O=C(NC1CCCc2ccccc21)c1ccc(Nc2ccnc(-c3cccc(F)c3)n2)cc1.

What is the InChIKey of 4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide?

The InChIKey is MDOJEZBLEPGMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O/c28-21-8-3-7-20(17-21)26-29-16-15-25(32-26)30-22-13-11-19(12-14-22)27(33)31-24-10-4-6-18-5-1-2-9-23(18)24/h1-3,5,7-9,11-17,24H,4,6,10H2,(H,31,33)(H,29,30,32).

What are the key properties of 4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide?

4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide has a molecular weight of 438.51 g/mol, XLogP of 5.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide is sourced from PubChem (CID 53006991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).