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

C28H30ClFN6O2 — CID 66581843

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

4-[3-[4-[(3-chloropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoro-N-piperidin-4-ylbenzamide (PubChem CID 66581843) has the molecular formula C28H30ClFN6O2 and a molecular weight of 537.04 g/mol. Its IUPAC name is 4-[3-[4-[(3-chloropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoro-N-piperidin-4-ylbenzamide.

Molecular Properties

• Compound Name: 4-[3-[4-[(3-chloropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoro-N-piperidin-4-ylbenzamide
• PubChem CID: 66581843
• Molecular Formula: C28H30ClFN6O2
• Molecular Weight: 537.04 g/mol
• Exact Mass: 536.21
• IUPAC Name: 4-[3-[4-[(3-chloropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoro-N-piperidin-4-ylbenzamide
• SMILES: O=C(NC1CCNCC1)c1ccc(-c2cc3cn(-c4ccc(CNCCCCl)cc4)c(=O)nc3[nH]2)cc1F
• InChI: InChI=1S/C28H30ClFN6O2/c29-10-1-11-32-16-18-2-5-22(6-3-18)36-17-20-15-25(34-26(20)35-28(36)38)19-4-7-23(24(30)14-19)27(37)33-21-8-12-31-13-9-21/h2-7,14-15,17,21,31-32H,1,8-13,16H2,(H,33,37)(H,34,35,38)
• InChIKey: PJFZSBFFYUXDBX-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 103.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.04
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[3-[4-[(3-chloropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoro-N-piperidin-4-ylbenzamide (CID 66581843) is 4-[3-[4-[(3-chloropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoro-N-piperidin-4-ylbenzamide.

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

The canonical SMILES for 4-[3-[4-[(3-chloropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoro-N-piperidin-4-ylbenzamide is O=C(NC1CCNCC1)c1ccc(-c2cc3cn(-c4ccc(CNCCCCl)cc4)c(=O)nc3[nH]2)cc1F.

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

The InChIKey is PJFZSBFFYUXDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN6O2/c29-10-1-11-32-16-18-2-5-22(6-3-18)36-17-20-15-25(34-26(20)35-28(36)38)19-4-7-23(24(30)14-19)27(37)33-21-8-12-31-13-9-21/h2-7,14-15,17,21,31-32H,1,8-13,16H2,(H,33,37)(H,34,35,38).

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

4-[3-[4-[(3-chloropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoro-N-piperidin-4-ylbenzamide has a molecular weight of 537.04 g/mol, XLogP of 3.72, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[(3-chloropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoro-N-piperidin-4-ylbenzamide is sourced from PubChem (CID 66581843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).