5-[3-[3-(2-anilino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]propanoyl]-3-[(3,4-difluorophenyl)methyl]pyrimidin-4-one

C32H24F2N6O2 — CID 58567534

About 5-[3-[3-(2-anilino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]propanoyl]-3-[(3,4-difluorophenyl)methyl]pyrimidin-4-one

5-[3-[3-(2-anilino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]propanoyl]-3-[(3,4-difluorophenyl)methyl]pyrimidin-4-one (PubChem CID 58567534) has the molecular formula C32H24F2N6O2 and a molecular weight of 562.58 g/mol. Its IUPAC name is 5-[3-[3-(2-anilino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]propanoyl]-3-[(3,4-difluorophenyl)methyl]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-[3-[3-(2-anilino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]propanoyl]-3-[(3,4-difluorophenyl)methyl]pyrimidin-4-one
• PubChem CID: 58567534
• Molecular Formula: C32H24F2N6O2
• Molecular Weight: 562.58 g/mol
• Exact Mass: 562.19
• IUPAC Name: 5-[3-[3-(2-anilino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]propanoyl]-3-[(3,4-difluorophenyl)methyl]pyrimidin-4-one
• SMILES: O=C(CCc1cccc(-c2c[nH]c3nc(Nc4ccccc4)ncc23)c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O
• InChI: InChI=1S/C32H24F2N6O2/c33-27-11-9-21(14-28(27)34)18-40-19-35-15-26(31(40)42)29(41)12-10-20-5-4-6-22(13-20)24-16-36-30-25(24)17-37-32(39-30)38-23-7-2-1-3-8-23/h1-9,11,13-17,19H,10,12,18H2,(H2,36,37,38,39)
• InChIKey: WSSJKDOWHVJWTN-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.58
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-(2-anilino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]propanoyl]-3-[(3,4-difluorophenyl)methyl]pyrimidin-4-one?

The IUPAC name of 5-[3-[3-(2-anilino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]propanoyl]-3-[(3,4-difluorophenyl)methyl]pyrimidin-4-one (CID 58567534) is 5-[3-[3-(2-anilino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]propanoyl]-3-[(3,4-difluorophenyl)methyl]pyrimidin-4-one.

What is the SMILES notation for 5-[3-[3-(2-anilino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]propanoyl]-3-[(3,4-difluorophenyl)methyl]pyrimidin-4-one?

The canonical SMILES for 5-[3-[3-(2-anilino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]propanoyl]-3-[(3,4-difluorophenyl)methyl]pyrimidin-4-one is O=C(CCc1cccc(-c2c[nH]c3nc(Nc4ccccc4)ncc23)c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O.

What is the InChIKey of 5-[3-[3-(2-anilino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]propanoyl]-3-[(3,4-difluorophenyl)methyl]pyrimidin-4-one?

The InChIKey is WSSJKDOWHVJWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F2N6O2/c33-27-11-9-21(14-28(27)34)18-40-19-35-15-26(31(40)42)29(41)12-10-20-5-4-6-22(13-20)24-16-36-30-25(24)17-37-32(39-30)38-23-7-2-1-3-8-23/h1-9,11,13-17,19H,10,12,18H2,(H2,36,37,38,39).

What are the key properties of 5-[3-[3-(2-anilino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]propanoyl]-3-[(3,4-difluorophenyl)methyl]pyrimidin-4-one?

5-[3-[3-(2-anilino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]propanoyl]-3-[(3,4-difluorophenyl)methyl]pyrimidin-4-one has a molecular weight of 562.58 g/mol, XLogP of 6.07, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[3-(2-anilino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]propanoyl]-3-[(3,4-difluorophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 58567534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).