3-[(3,4-difluorophenyl)methyl]-5-[(E)-5-[2-[(4-morpholin-4-ylphenyl)methyl]-8-piperidin-4-yloxyquinazolin-6-yl]pent-4-enoyl]pyrimidin-4-one

C40H40F2N6O4 — CID 58567609

About 3-[(3,4-difluorophenyl)methyl]-5-[(E)-5-[2-[(4-morpholin-4-ylphenyl)methyl]-8-piperidin-4-yloxyquinazolin-6-yl]pent-4-enoyl]pyrimidin-4-one

3-[(3,4-difluorophenyl)methyl]-5-[(E)-5-[2-[(4-morpholin-4-ylphenyl)methyl]-8-piperidin-4-yloxyquinazolin-6-yl]pent-4-enoyl]pyrimidin-4-one (PubChem CID 58567609) has the molecular formula C40H40F2N6O4 and a molecular weight of 706.79 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methyl]-5-[(E)-5-[2-[(4-morpholin-4-ylphenyl)methyl]-8-piperidin-4-yloxyquinazolin-6-yl]pent-4-enoyl]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[(3,4-difluorophenyl)methyl]-5-[(E)-5-[2-[(4-morpholin-4-ylphenyl)methyl]-8-piperidin-4-yloxyquinazolin-6-yl]pent-4-enoyl]pyrimidin-4-one
• PubChem CID: 58567609
• Molecular Formula: C40H40F2N6O4
• Molecular Weight: 706.79 g/mol
• Exact Mass: 706.31
• IUPAC Name: 3-[(3,4-difluorophenyl)methyl]-5-[(E)-5-[2-[(4-morpholin-4-ylphenyl)methyl]-8-piperidin-4-yloxyquinazolin-6-yl]pent-4-enoyl]pyrimidin-4-one
• SMILES: O=C(CC/C=C/c1cc(OC2CCNCC2)c2nc(Cc3ccc(N4CCOCC4)cc3)ncc2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O
• InChI: InChI=1S/C40H40F2N6O4/c41-34-10-7-29(20-35(34)42)25-48-26-44-24-33(40(48)50)36(49)4-2-1-3-28-19-30-23-45-38(46-39(30)37(21-28)52-32-11-13-43-14-12-32)22-27-5-8-31(9-6-27)47-15-17-51-18-16-47/h1,3,5-10,19-21,23-24,26,32,43H,2,4,11-18,22,25H2/b3-1+
• InChIKey: HPTIJXARMXMXOW-HNQUOIGGSA-N
• XLogP: 5.75
• TPSA: 111.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.79
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)methyl]-5-[(E)-5-[2-[(4-morpholin-4-ylphenyl)methyl]-8-piperidin-4-yloxyquinazolin-6-yl]pent-4-enoyl]pyrimidin-4-one?

The IUPAC name of 3-[(3,4-difluorophenyl)methyl]-5-[(E)-5-[2-[(4-morpholin-4-ylphenyl)methyl]-8-piperidin-4-yloxyquinazolin-6-yl]pent-4-enoyl]pyrimidin-4-one (CID 58567609) is 3-[(3,4-difluorophenyl)methyl]-5-[(E)-5-[2-[(4-morpholin-4-ylphenyl)methyl]-8-piperidin-4-yloxyquinazolin-6-yl]pent-4-enoyl]pyrimidin-4-one.

What is the SMILES notation for 3-[(3,4-difluorophenyl)methyl]-5-[(E)-5-[2-[(4-morpholin-4-ylphenyl)methyl]-8-piperidin-4-yloxyquinazolin-6-yl]pent-4-enoyl]pyrimidin-4-one?

The canonical SMILES for 3-[(3,4-difluorophenyl)methyl]-5-[(E)-5-[2-[(4-morpholin-4-ylphenyl)methyl]-8-piperidin-4-yloxyquinazolin-6-yl]pent-4-enoyl]pyrimidin-4-one is O=C(CC/C=C/c1cc(OC2CCNCC2)c2nc(Cc3ccc(N4CCOCC4)cc3)ncc2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O.

What is the InChIKey of 3-[(3,4-difluorophenyl)methyl]-5-[(E)-5-[2-[(4-morpholin-4-ylphenyl)methyl]-8-piperidin-4-yloxyquinazolin-6-yl]pent-4-enoyl]pyrimidin-4-one?

The InChIKey is HPTIJXARMXMXOW-HNQUOIGGSA-N. The full InChI is InChI=1S/C40H40F2N6O4/c41-34-10-7-29(20-35(34)42)25-48-26-44-24-33(40(48)50)36(49)4-2-1-3-28-19-30-23-45-38(46-39(30)37(21-28)52-32-11-13-43-14-12-32)22-27-5-8-31(9-6-27)47-15-17-51-18-16-47/h1,3,5-10,19-21,23-24,26,32,43H,2,4,11-18,22,25H2/b3-1+.

What are the key properties of 3-[(3,4-difluorophenyl)methyl]-5-[(E)-5-[2-[(4-morpholin-4-ylphenyl)methyl]-8-piperidin-4-yloxyquinazolin-6-yl]pent-4-enoyl]pyrimidin-4-one?

3-[(3,4-difluorophenyl)methyl]-5-[(E)-5-[2-[(4-morpholin-4-ylphenyl)methyl]-8-piperidin-4-yloxyquinazolin-6-yl]pent-4-enoyl]pyrimidin-4-one has a molecular weight of 706.79 g/mol, XLogP of 5.75, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3,4-difluorophenyl)methyl]-5-[(E)-5-[2-[(4-morpholin-4-ylphenyl)methyl]-8-piperidin-4-yloxyquinazolin-6-yl]pent-4-enoyl]pyrimidin-4-one is sourced from PubChem (CID 58567609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).