N-(2-fluorophenyl)-3-[2-methyl-4-[[6-(2-morpholin-4-ylethylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]benzamide

C33H32FN7O3 — CID 69052767

About N-(2-fluorophenyl)-3-[2-methyl-4-[[6-(2-morpholin-4-ylethylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]benzamide

N-(2-fluorophenyl)-3-[2-methyl-4-[[6-(2-morpholin-4-ylethylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]benzamide (PubChem CID 69052767) has the molecular formula C33H32FN7O3 and a molecular weight of 593.66 g/mol. Its IUPAC name is N-(2-fluorophenyl)-3-[2-methyl-4-[[6-(2-morpholin-4-ylethylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]benzamide.

Molecular Properties

• Compound Name: N-(2-fluorophenyl)-3-[2-methyl-4-[[6-(2-morpholin-4-ylethylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]benzamide
• PubChem CID: 69052767
• Molecular Formula: C33H32FN7O3
• Molecular Weight: 593.66 g/mol
• Exact Mass: 593.26
• IUPAC Name: N-(2-fluorophenyl)-3-[2-methyl-4-[[6-(2-morpholin-4-ylethylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]benzamide
• SMILES: Cc1cc(Nc2ncnc3cnc(NCCN4CCOCC4)cc23)ccc1Oc1cccc(C(=O)Nc2ccccc2F)c1
• InChI: InChI=1S/C33H32FN7O3/c1-22-17-24(9-10-30(22)44-25-6-4-5-23(18-25)33(42)40-28-8-3-2-7-27(28)34)39-32-26-19-31(36-20-29(26)37-21-38-32)35-11-12-41-13-15-43-16-14-41/h2-10,17-21H,11-16H2,1H3,(H,35,36)(H,40,42)(H,37,38,39)
• InChIKey: QPAYKQOEQYECNN-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 113.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.66
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-3-[2-methyl-4-[[6-(2-morpholin-4-ylethylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]benzamide?

The IUPAC name of N-(2-fluorophenyl)-3-[2-methyl-4-[[6-(2-morpholin-4-ylethylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]benzamide (CID 69052767) is N-(2-fluorophenyl)-3-[2-methyl-4-[[6-(2-morpholin-4-ylethylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]benzamide.

What is the SMILES notation for N-(2-fluorophenyl)-3-[2-methyl-4-[[6-(2-morpholin-4-ylethylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]benzamide?

The canonical SMILES for N-(2-fluorophenyl)-3-[2-methyl-4-[[6-(2-morpholin-4-ylethylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]benzamide is Cc1cc(Nc2ncnc3cnc(NCCN4CCOCC4)cc23)ccc1Oc1cccc(C(=O)Nc2ccccc2F)c1.

What is the InChIKey of N-(2-fluorophenyl)-3-[2-methyl-4-[[6-(2-morpholin-4-ylethylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]benzamide?

The InChIKey is QPAYKQOEQYECNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN7O3/c1-22-17-24(9-10-30(22)44-25-6-4-5-23(18-25)33(42)40-28-8-3-2-7-27(28)34)39-32-26-19-31(36-20-29(26)37-21-38-32)35-11-12-41-13-15-43-16-14-41/h2-10,17-21H,11-16H2,1H3,(H,35,36)(H,40,42)(H,37,38,39).

What are the key properties of N-(2-fluorophenyl)-3-[2-methyl-4-[[6-(2-morpholin-4-ylethylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]benzamide?

N-(2-fluorophenyl)-3-[2-methyl-4-[[6-(2-morpholin-4-ylethylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]benzamide has a molecular weight of 593.66 g/mol, XLogP of 6.00, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-fluorophenyl)-3-[2-methyl-4-[[6-(2-morpholin-4-ylethylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]benzamide is sourced from PubChem (CID 69052767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).