3-bromo-7-[[(2S,4R,5R)-5-(4-chloro-6-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-methoxypropan-2-yloxy)oxolan-2-yl]methoxy]quinoline

C25H26BrClN4O4 — CID 146602950

About 3-bromo-7-[[(2S,4R,5R)-5-(4-chloro-6-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-methoxypropan-2-yloxy)oxolan-2-yl]methoxy]quinoline

3-bromo-7-[[(2S,4R,5R)-5-(4-chloro-6-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-methoxypropan-2-yloxy)oxolan-2-yl]methoxy]quinoline (PubChem CID 146602950) has the molecular formula C25H26BrClN4O4 and a molecular weight of 561.86 g/mol. Its IUPAC name is 3-bromo-7-[[(2S,4R,5R)-5-(4-chloro-6-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-methoxypropan-2-yloxy)oxolan-2-yl]methoxy]quinoline.

Molecular Properties

• Compound Name: 3-bromo-7-[[(2S,4R,5R)-5-(4-chloro-6-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-methoxypropan-2-yloxy)oxolan-2-yl]methoxy]quinoline
• PubChem CID: 146602950
• Molecular Formula: C25H26BrClN4O4
• Molecular Weight: 561.86 g/mol
• Exact Mass: 560.08
• IUPAC Name: 3-bromo-7-[[(2S,4R,5R)-5-(4-chloro-6-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-methoxypropan-2-yloxy)oxolan-2-yl]methoxy]quinoline
• SMILES: COC(C)(C)O[C@@H]1C[C@@H](COc2ccc3cc(Br)cnc3c2)O[C@H]1n1c(C)cc2c(Cl)ncnc21
• InChI: InChI=1S/C25H26BrClN4O4/c1-14-7-19-22(27)29-13-30-23(19)31(14)24-21(35-25(2,3)32-4)10-18(34-24)12-33-17-6-5-15-8-16(26)11-28-20(15)9-17/h5-9,11,13,18,21,24H,10,12H2,1-4H3/t18-,21+,24+/m0/s1
• InChIKey: APHYQKUYUWASDS-SNYIIPAISA-N
• XLogP: 5.84
• TPSA: 80.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.86
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-7-[[(2S,4R,5R)-5-(4-chloro-6-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-methoxypropan-2-yloxy)oxolan-2-yl]methoxy]quinoline?

The IUPAC name of 3-bromo-7-[[(2S,4R,5R)-5-(4-chloro-6-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-methoxypropan-2-yloxy)oxolan-2-yl]methoxy]quinoline (CID 146602950) is 3-bromo-7-[[(2S,4R,5R)-5-(4-chloro-6-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-methoxypropan-2-yloxy)oxolan-2-yl]methoxy]quinoline.

What is the SMILES notation for 3-bromo-7-[[(2S,4R,5R)-5-(4-chloro-6-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-methoxypropan-2-yloxy)oxolan-2-yl]methoxy]quinoline?

The canonical SMILES for 3-bromo-7-[[(2S,4R,5R)-5-(4-chloro-6-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-methoxypropan-2-yloxy)oxolan-2-yl]methoxy]quinoline is COC(C)(C)O[C@@H]1C[C@@H](COc2ccc3cc(Br)cnc3c2)O[C@H]1n1c(C)cc2c(Cl)ncnc21.

What is the InChIKey of 3-bromo-7-[[(2S,4R,5R)-5-(4-chloro-6-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-methoxypropan-2-yloxy)oxolan-2-yl]methoxy]quinoline?

The InChIKey is APHYQKUYUWASDS-SNYIIPAISA-N. The full InChI is InChI=1S/C25H26BrClN4O4/c1-14-7-19-22(27)29-13-30-23(19)31(14)24-21(35-25(2,3)32-4)10-18(34-24)12-33-17-6-5-15-8-16(26)11-28-20(15)9-17/h5-9,11,13,18,21,24H,10,12H2,1-4H3/t18-,21+,24+/m0/s1.

What are the key properties of 3-bromo-7-[[(2S,4R,5R)-5-(4-chloro-6-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-methoxypropan-2-yloxy)oxolan-2-yl]methoxy]quinoline?

3-bromo-7-[[(2S,4R,5R)-5-(4-chloro-6-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-methoxypropan-2-yloxy)oxolan-2-yl]methoxy]quinoline has a molecular weight of 561.86 g/mol, XLogP of 5.84, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-7-[[(2S,4R,5R)-5-(4-chloro-6-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-methoxypropan-2-yloxy)oxolan-2-yl]methoxy]quinoline is sourced from PubChem (CID 146602950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).