(2R,3S,4R,5S,8S)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-azaspiro[4.5]decane-3,4-diol

C24H26BrN7O2 — CID 155159366

About (2R,3S,4R,5S,8S)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-azaspiro[4.5]decane-3,4-diol

(2R,3S,4R,5S,8S)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-azaspiro[4.5]decane-3,4-diol (PubChem CID 155159366) has the molecular formula C24H26BrN7O2 and a molecular weight of 524.42 g/mol. Its IUPAC name is (2R,3S,4R,5S,8S)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-azaspiro[4.5]decane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3S,4R,5S,8S)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-azaspiro[4.5]decane-3,4-diol
• PubChem CID: 155159366
• Molecular Formula: C24H26BrN7O2
• Molecular Weight: 524.42 g/mol
• Exact Mass: 523.13
• IUPAC Name: (2R,3S,4R,5S,8S)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-azaspiro[4.5]decane-3,4-diol
• SMILES: Nc1nc2cc([C@@H]3CC[C@@]4(CN3)C[C@@H](n3ccc5c(N)ncnc53)[C@H](O)[C@@H]4O)ccc2cc1Br
• InChI: InChI=1S/C24H26BrN7O2/c25-15-7-12-1-2-13(8-17(12)31-22(15)27)16-3-5-24(10-28-16)9-18(19(33)20(24)34)32-6-4-14-21(26)29-11-30-23(14)32/h1-2,4,6-8,11,16,18-20,28,33-34H,3,5,9-10H2,(H2,27,31)(H2,26,29,30)/t16-,18+,19-,20-,24-/m0/s1
• InChIKey: VLLMSKIYQNEDSY-ZGXSGVJPSA-N
• XLogP: 2.68
• TPSA: 148.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.42
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S,8S)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-azaspiro[4.5]decane-3,4-diol?

The IUPAC name of (2R,3S,4R,5S,8S)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-azaspiro[4.5]decane-3,4-diol (CID 155159366) is (2R,3S,4R,5S,8S)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-azaspiro[4.5]decane-3,4-diol.

What is the SMILES notation for (2R,3S,4R,5S,8S)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-azaspiro[4.5]decane-3,4-diol?

The canonical SMILES for (2R,3S,4R,5S,8S)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-azaspiro[4.5]decane-3,4-diol is Nc1nc2cc([C@@H]3CC[C@@]4(CN3)C[C@@H](n3ccc5c(N)ncnc53)[C@H](O)[C@@H]4O)ccc2cc1Br.

What is the InChIKey of (2R,3S,4R,5S,8S)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-azaspiro[4.5]decane-3,4-diol?

The InChIKey is VLLMSKIYQNEDSY-ZGXSGVJPSA-N. The full InChI is InChI=1S/C24H26BrN7O2/c25-15-7-12-1-2-13(8-17(12)31-22(15)27)16-3-5-24(10-28-16)9-18(19(33)20(24)34)32-6-4-14-21(26)29-11-30-23(14)32/h1-2,4,6-8,11,16,18-20,28,33-34H,3,5,9-10H2,(H2,27,31)(H2,26,29,30)/t16-,18+,19-,20-,24-/m0/s1.

What are the key properties of (2R,3S,4R,5S,8S)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-azaspiro[4.5]decane-3,4-diol?

(2R,3S,4R,5S,8S)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-azaspiro[4.5]decane-3,4-diol has a molecular weight of 524.42 g/mol, XLogP of 2.68, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5S,8S)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-azaspiro[4.5]decane-3,4-diol is sourced from PubChem (CID 155159366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).