5-[5-[8-(2-aminoethoxy)-2-[(4-morpholin-4-ylphenyl)methyl]quinazolin-6-yl]pent-4-ynoyl]-3-[(3,4-difluorophenyl)methyl]pyrimidin-4-one

C37H34F2N6O4 — CID 58567518

About 5-[5-[8-(2-aminoethoxy)-2-[(4-morpholin-4-ylphenyl)methyl]quinazolin-6-yl]pent-4-ynoyl]-3-[(3,4-difluorophenyl)methyl]pyrimidin-4-one

5-[5-[8-(2-aminoethoxy)-2-[(4-morpholin-4-ylphenyl)methyl]quinazolin-6-yl]pent-4-ynoyl]-3-[(3,4-difluorophenyl)methyl]pyrimidin-4-one (PubChem CID 58567518) has the molecular formula C37H34F2N6O4 and a molecular weight of 664.71 g/mol. Its IUPAC name is 5-[5-[8-(2-aminoethoxy)-2-[(4-morpholin-4-ylphenyl)methyl]quinazolin-6-yl]pent-4-ynoyl]-3-[(3,4-difluorophenyl)methyl]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-[5-[8-(2-aminoethoxy)-2-[(4-morpholin-4-ylphenyl)methyl]quinazolin-6-yl]pent-4-ynoyl]-3-[(3,4-difluorophenyl)methyl]pyrimidin-4-one
• PubChem CID: 58567518
• Molecular Formula: C37H34F2N6O4
• Molecular Weight: 664.71 g/mol
• Exact Mass: 664.26
• IUPAC Name: 5-[5-[8-(2-aminoethoxy)-2-[(4-morpholin-4-ylphenyl)methyl]quinazolin-6-yl]pent-4-ynoyl]-3-[(3,4-difluorophenyl)methyl]pyrimidin-4-one
• SMILES: NCCOc1cc(C#CCCC(=O)c2cncn(Cc3ccc(F)c(F)c3)c2=O)cc2cnc(Cc3ccc(N4CCOCC4)cc3)nc12
• InChI: InChI=1S/C37H34F2N6O4/c38-31-10-7-27(18-32(31)39)23-45-24-41-22-30(37(45)47)33(46)4-2-1-3-26-17-28-21-42-35(43-36(28)34(19-26)49-14-11-40)20-25-5-8-29(9-6-25)44-12-15-48-16-13-44/h5-10,17-19,21-22,24H,2,4,11-16,20,23,40H2
• InChIKey: WJBOOCMCDKIJDU-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 125.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.71
LogP ≤ 5	4.29
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-[8-(2-aminoethoxy)-2-[(4-morpholin-4-ylphenyl)methyl]quinazolin-6-yl]pent-4-ynoyl]-3-[(3,4-difluorophenyl)methyl]pyrimidin-4-one?

The IUPAC name of 5-[5-[8-(2-aminoethoxy)-2-[(4-morpholin-4-ylphenyl)methyl]quinazolin-6-yl]pent-4-ynoyl]-3-[(3,4-difluorophenyl)methyl]pyrimidin-4-one (CID 58567518) is 5-[5-[8-(2-aminoethoxy)-2-[(4-morpholin-4-ylphenyl)methyl]quinazolin-6-yl]pent-4-ynoyl]-3-[(3,4-difluorophenyl)methyl]pyrimidin-4-one.

What is the SMILES notation for 5-[5-[8-(2-aminoethoxy)-2-[(4-morpholin-4-ylphenyl)methyl]quinazolin-6-yl]pent-4-ynoyl]-3-[(3,4-difluorophenyl)methyl]pyrimidin-4-one?

The canonical SMILES for 5-[5-[8-(2-aminoethoxy)-2-[(4-morpholin-4-ylphenyl)methyl]quinazolin-6-yl]pent-4-ynoyl]-3-[(3,4-difluorophenyl)methyl]pyrimidin-4-one is NCCOc1cc(C#CCCC(=O)c2cncn(Cc3ccc(F)c(F)c3)c2=O)cc2cnc(Cc3ccc(N4CCOCC4)cc3)nc12.

What is the InChIKey of 5-[5-[8-(2-aminoethoxy)-2-[(4-morpholin-4-ylphenyl)methyl]quinazolin-6-yl]pent-4-ynoyl]-3-[(3,4-difluorophenyl)methyl]pyrimidin-4-one?

The InChIKey is WJBOOCMCDKIJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34F2N6O4/c38-31-10-7-27(18-32(31)39)23-45-24-41-22-30(37(45)47)33(46)4-2-1-3-26-17-28-21-42-35(43-36(28)34(19-26)49-14-11-40)20-25-5-8-29(9-6-25)44-12-15-48-16-13-44/h5-10,17-19,21-22,24H,2,4,11-16,20,23,40H2.

What are the key properties of 5-[5-[8-(2-aminoethoxy)-2-[(4-morpholin-4-ylphenyl)methyl]quinazolin-6-yl]pent-4-ynoyl]-3-[(3,4-difluorophenyl)methyl]pyrimidin-4-one?

5-[5-[8-(2-aminoethoxy)-2-[(4-morpholin-4-ylphenyl)methyl]quinazolin-6-yl]pent-4-ynoyl]-3-[(3,4-difluorophenyl)methyl]pyrimidin-4-one has a molecular weight of 664.71 g/mol, XLogP of 4.29, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[8-(2-aminoethoxy)-2-[(4-morpholin-4-ylphenyl)methyl]quinazolin-6-yl]pent-4-ynoyl]-3-[(3,4-difluorophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 58567518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).