2,6-difluoro-4-[3-[4-[(3-fluoropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzamide

C28H29F3N6O2 — CID 66581620

About 2,6-difluoro-4-[3-[4-[(3-fluoropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzamide

2,6-difluoro-4-[3-[4-[(3-fluoropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzamide (PubChem CID 66581620) has the molecular formula C28H29F3N6O2 and a molecular weight of 538.57 g/mol. Its IUPAC name is 2,6-difluoro-4-[3-[4-[(3-fluoropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzamide.

Molecular Properties

• Compound Name: 2,6-difluoro-4-[3-[4-[(3-fluoropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzamide
• PubChem CID: 66581620
• Molecular Formula: C28H29F3N6O2
• Molecular Weight: 538.57 g/mol
• Exact Mass: 538.23
• IUPAC Name: 2,6-difluoro-4-[3-[4-[(3-fluoropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzamide
• SMILES: O=C(NC1CCNCC1)c1c(F)cc(-c2cc3cn(-c4ccc(CNCCCF)cc4)c(=O)nc3[nH]2)cc1F
• InChI: InChI=1S/C28H29F3N6O2/c29-8-1-9-33-15-17-2-4-21(5-3-17)37-16-19-14-24(35-26(19)36-28(37)39)18-12-22(30)25(23(31)13-18)27(38)34-20-6-10-32-11-7-20/h2-5,12-14,16,20,32-33H,1,6-11,15H2,(H,34,38)(H,35,36,39)
• InChIKey: KFMBTJDIVJYWNB-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 103.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.57
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[3-[4-[(3-fluoropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzamide?

The IUPAC name of 2,6-difluoro-4-[3-[4-[(3-fluoropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzamide (CID 66581620) is 2,6-difluoro-4-[3-[4-[(3-fluoropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzamide.

What is the SMILES notation for 2,6-difluoro-4-[3-[4-[(3-fluoropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzamide?

The canonical SMILES for 2,6-difluoro-4-[3-[4-[(3-fluoropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzamide is O=C(NC1CCNCC1)c1c(F)cc(-c2cc3cn(-c4ccc(CNCCCF)cc4)c(=O)nc3[nH]2)cc1F.

What is the InChIKey of 2,6-difluoro-4-[3-[4-[(3-fluoropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzamide?

The InChIKey is KFMBTJDIVJYWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6O2/c29-8-1-9-33-15-17-2-4-21(5-3-17)37-16-19-14-24(35-26(19)36-28(37)39)18-12-22(30)25(23(31)13-18)27(38)34-20-6-10-32-11-7-20/h2-5,12-14,16,20,32-33H,1,6-11,15H2,(H,34,38)(H,35,36,39).

What are the key properties of 2,6-difluoro-4-[3-[4-[(3-fluoropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzamide?

2,6-difluoro-4-[3-[4-[(3-fluoropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzamide has a molecular weight of 538.57 g/mol, XLogP of 3.59, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-difluoro-4-[3-[4-[(3-fluoropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzamide is sourced from PubChem (CID 66581620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).