1-(4-bromophenyl)-4-oxo-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-1,8-naphthyridine-3-carboxamide

C27H17BrN6O3 — CID 155679209

About 1-(4-bromophenyl)-4-oxo-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-1,8-naphthyridine-3-carboxamide

1-(4-bromophenyl)-4-oxo-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-1,8-naphthyridine-3-carboxamide (PubChem CID 155679209) has the molecular formula C27H17BrN6O3 and a molecular weight of 553.38 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-oxo-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-1,8-naphthyridine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(4-bromophenyl)-4-oxo-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-1,8-naphthyridine-3-carboxamide
• PubChem CID: 155679209
• Molecular Formula: C27H17BrN6O3
• Molecular Weight: 553.38 g/mol
• Exact Mass: 552.05
• IUPAC Name: 1-(4-bromophenyl)-4-oxo-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-1,8-naphthyridine-3-carboxamide
• SMILES: O=C(Nc1ccc(Oc2ncnc3[nH]ccc23)cc1)c1cn(-c2ccc(Br)cc2)c2ncccc2c1=O
• InChI: InChI=1S/C27H17BrN6O3/c28-16-3-7-18(8-4-16)34-14-22(23(35)20-2-1-12-30-25(20)34)26(36)33-17-5-9-19(10-6-17)37-27-21-11-13-29-24(21)31-15-32-27/h1-15H,(H,33,36)(H,29,31,32)
• InChIKey: LXJRFBKURVCICQ-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 114.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.38
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-4-oxo-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-1,8-naphthyridine-3-carboxamide?

The IUPAC name of 1-(4-bromophenyl)-4-oxo-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-1,8-naphthyridine-3-carboxamide (CID 155679209) is 1-(4-bromophenyl)-4-oxo-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-1,8-naphthyridine-3-carboxamide.

What is the SMILES notation for 1-(4-bromophenyl)-4-oxo-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-1,8-naphthyridine-3-carboxamide?

The canonical SMILES for 1-(4-bromophenyl)-4-oxo-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-1,8-naphthyridine-3-carboxamide is O=C(Nc1ccc(Oc2ncnc3[nH]ccc23)cc1)c1cn(-c2ccc(Br)cc2)c2ncccc2c1=O.

What is the InChIKey of 1-(4-bromophenyl)-4-oxo-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-1,8-naphthyridine-3-carboxamide?

The InChIKey is LXJRFBKURVCICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17BrN6O3/c28-16-3-7-18(8-4-16)34-14-22(23(35)20-2-1-12-30-25(20)34)26(36)33-17-5-9-19(10-6-17)37-27-21-11-13-29-24(21)31-15-32-27/h1-15H,(H,33,36)(H,29,31,32).

What are the key properties of 1-(4-bromophenyl)-4-oxo-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-1,8-naphthyridine-3-carboxamide?

1-(4-bromophenyl)-4-oxo-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-1,8-naphthyridine-3-carboxamide has a molecular weight of 553.38 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromophenyl)-4-oxo-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 155679209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).