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

C35H32F2N6O3 — CID 58567529

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

5-[(E)-5-(2-anilino-8-piperidin-4-yloxyquinazolin-6-yl)pent-4-enoyl]-3-[(3,4-difluorophenyl)methyl]pyrimidin-4-one (PubChem CID 58567529) has the molecular formula C35H32F2N6O3 and a molecular weight of 622.68 g/mol. Its IUPAC name is 5-[(E)-5-(2-anilino-8-piperidin-4-yloxyquinazolin-6-yl)pent-4-enoyl]-3-[(3,4-difluorophenyl)methyl]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-[(E)-5-(2-anilino-8-piperidin-4-yloxyquinazolin-6-yl)pent-4-enoyl]-3-[(3,4-difluorophenyl)methyl]pyrimidin-4-one
• PubChem CID: 58567529
• Molecular Formula: C35H32F2N6O3
• Molecular Weight: 622.68 g/mol
• Exact Mass: 622.25
• IUPAC Name: 5-[(E)-5-(2-anilino-8-piperidin-4-yloxyquinazolin-6-yl)pent-4-enoyl]-3-[(3,4-difluorophenyl)methyl]pyrimidin-4-one
• SMILES: O=C(CC/C=C/c1cc(OC2CCNCC2)c2nc(Nc3ccccc3)ncc2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O
• InChI: InChI=1S/C35H32F2N6O3/c36-29-11-10-24(17-30(29)37)21-43-22-39-20-28(34(43)45)31(44)9-5-4-6-23-16-25-19-40-35(41-26-7-2-1-3-8-26)42-33(25)32(18-23)46-27-12-14-38-15-13-27/h1-4,6-8,10-11,16-20,22,27,38H,5,9,12-15,21H2,(H,40,41,42)/b6-4+
• InChIKey: LAPHICAMEAGGFY-GQCTYLIASA-N
• XLogP: 6.06
• TPSA: 111.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.68
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 5-[(E)-5-(2-anilino-8-piperidin-4-yloxyquinazolin-6-yl)pent-4-enoyl]-3-[(3,4-difluorophenyl)methyl]pyrimidin-4-one (CID 58567529) is 5-[(E)-5-(2-anilino-8-piperidin-4-yloxyquinazolin-6-yl)pent-4-enoyl]-3-[(3,4-difluorophenyl)methyl]pyrimidin-4-one.

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

The canonical SMILES for 5-[(E)-5-(2-anilino-8-piperidin-4-yloxyquinazolin-6-yl)pent-4-enoyl]-3-[(3,4-difluorophenyl)methyl]pyrimidin-4-one is O=C(CC/C=C/c1cc(OC2CCNCC2)c2nc(Nc3ccccc3)ncc2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O.

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

The InChIKey is LAPHICAMEAGGFY-GQCTYLIASA-N. The full InChI is InChI=1S/C35H32F2N6O3/c36-29-11-10-24(17-30(29)37)21-43-22-39-20-28(34(43)45)31(44)9-5-4-6-23-16-25-19-40-35(41-26-7-2-1-3-8-26)42-33(25)32(18-23)46-27-12-14-38-15-13-27/h1-4,6-8,10-11,16-20,22,27,38H,5,9,12-15,21H2,(H,40,41,42)/b6-4+.

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

5-[(E)-5-(2-anilino-8-piperidin-4-yloxyquinazolin-6-yl)pent-4-enoyl]-3-[(3,4-difluorophenyl)methyl]pyrimidin-4-one has a molecular weight of 622.68 g/mol, XLogP of 6.06, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(E)-5-(2-anilino-8-piperidin-4-yloxyquinazolin-6-yl)pent-4-enoyl]-3-[(3,4-difluorophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 58567529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).