N-[3-[6-(dibenzylamino)-2-(3,5-difluoro-4-morpholin-4-ylanilino)purin-9-yl]phenyl]prop-2-enamide

C38H34F2N8O2 — CID 118426308

About N-[3-[6-(dibenzylamino)-2-(3,5-difluoro-4-morpholin-4-ylanilino)purin-9-yl]phenyl]prop-2-enamide

N-[3-[6-(dibenzylamino)-2-(3,5-difluoro-4-morpholin-4-ylanilino)purin-9-yl]phenyl]prop-2-enamide (PubChem CID 118426308) has the molecular formula C38H34F2N8O2 and a molecular weight of 672.74 g/mol. Its IUPAC name is N-[3-[6-(dibenzylamino)-2-(3,5-difluoro-4-morpholin-4-ylanilino)purin-9-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[6-(dibenzylamino)-2-(3,5-difluoro-4-morpholin-4-ylanilino)purin-9-yl]phenyl]prop-2-enamide
• PubChem CID: 118426308
• Molecular Formula: C38H34F2N8O2
• Molecular Weight: 672.74 g/mol
• Exact Mass: 672.28
• IUPAC Name: N-[3-[6-(dibenzylamino)-2-(3,5-difluoro-4-morpholin-4-ylanilino)purin-9-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(-n2cnc3c(N(Cc4ccccc4)Cc4ccccc4)nc(Nc4cc(F)c(N5CCOCC5)c(F)c4)nc32)c1
• InChI: InChI=1S/C38H34F2N8O2/c1-2-33(49)42-28-14-9-15-30(20-28)48-25-41-34-36(47(23-26-10-5-3-6-11-26)24-27-12-7-4-8-13-27)44-38(45-37(34)48)43-29-21-31(39)35(32(40)22-29)46-16-18-50-19-17-46/h2-15,20-22,25H,1,16-19,23-24H2,(H,42,49)(H,43,44,45)
• InChIKey: XZEMBMCXVPLAAF-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.74
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(dibenzylamino)-2-(3,5-difluoro-4-morpholin-4-ylanilino)purin-9-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[6-(dibenzylamino)-2-(3,5-difluoro-4-morpholin-4-ylanilino)purin-9-yl]phenyl]prop-2-enamide (CID 118426308) is N-[3-[6-(dibenzylamino)-2-(3,5-difluoro-4-morpholin-4-ylanilino)purin-9-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[6-(dibenzylamino)-2-(3,5-difluoro-4-morpholin-4-ylanilino)purin-9-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[6-(dibenzylamino)-2-(3,5-difluoro-4-morpholin-4-ylanilino)purin-9-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-n2cnc3c(N(Cc4ccccc4)Cc4ccccc4)nc(Nc4cc(F)c(N5CCOCC5)c(F)c4)nc32)c1.

What is the InChIKey of N-[3-[6-(dibenzylamino)-2-(3,5-difluoro-4-morpholin-4-ylanilino)purin-9-yl]phenyl]prop-2-enamide?

The InChIKey is XZEMBMCXVPLAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34F2N8O2/c1-2-33(49)42-28-14-9-15-30(20-28)48-25-41-34-36(47(23-26-10-5-3-6-11-26)24-27-12-7-4-8-13-27)44-38(45-37(34)48)43-29-21-31(39)35(32(40)22-29)46-16-18-50-19-17-46/h2-15,20-22,25H,1,16-19,23-24H2,(H,42,49)(H,43,44,45).

What are the key properties of N-[3-[6-(dibenzylamino)-2-(3,5-difluoro-4-morpholin-4-ylanilino)purin-9-yl]phenyl]prop-2-enamide?

N-[3-[6-(dibenzylamino)-2-(3,5-difluoro-4-morpholin-4-ylanilino)purin-9-yl]phenyl]prop-2-enamide has a molecular weight of 672.74 g/mol, XLogP of 7.01, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-(dibenzylamino)-2-(3,5-difluoro-4-morpholin-4-ylanilino)purin-9-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 118426308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).