7-[(3R,5S,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-8,9-dihydroxy-2-azaspiro[4.4]nonan-3-yl]-3-bromo-1H-quinolin-2-one

C23H23BrN6O3 — CID 155158933

About 7-[(3R,5S,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-8,9-dihydroxy-2-azaspiro[4.4]nonan-3-yl]-3-bromo-1H-quinolin-2-one

7-[(3R,5S,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-8,9-dihydroxy-2-azaspiro[4.4]nonan-3-yl]-3-bromo-1H-quinolin-2-one (PubChem CID 155158933) has the molecular formula C23H23BrN6O3 and a molecular weight of 511.38 g/mol. Its IUPAC name is 7-[(3R,5S,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-8,9-dihydroxy-2-azaspiro[4.4]nonan-3-yl]-3-bromo-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 7-[(3R,5S,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-8,9-dihydroxy-2-azaspiro[4.4]nonan-3-yl]-3-bromo-1H-quinolin-2-one
• PubChem CID: 155158933
• Molecular Formula: C23H23BrN6O3
• Molecular Weight: 511.38 g/mol
• Exact Mass: 510.10
• IUPAC Name: 7-[(3R,5S,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-8,9-dihydroxy-2-azaspiro[4.4]nonan-3-yl]-3-bromo-1H-quinolin-2-one
• SMILES: Nc1ncnc2c1ccn2[C@@H]1C[C@@]2(CN[C@@H](c3ccc4cc(Br)c(=O)[nH]c4c3)C2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C23H23BrN6O3/c24-14-5-11-1-2-12(6-15(11)29-22(14)33)16-7-23(9-26-16)8-17(18(31)19(23)32)30-4-3-13-20(25)27-10-28-21(13)30/h1-6,10,16-19,26,31-32H,7-9H2,(H,29,33)(H2,25,27,28)/t16-,17-,18+,19+,23+/m1/s1
• InChIKey: JSUHJRZSXLFBEY-FYRLBUEESA-N
• XLogP: 2.01
• TPSA: 142.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.38
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[(3R,5S,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-8,9-dihydroxy-2-azaspiro[4.4]nonan-3-yl]-3-bromo-1H-quinolin-2-one?

The IUPAC name of 7-[(3R,5S,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-8,9-dihydroxy-2-azaspiro[4.4]nonan-3-yl]-3-bromo-1H-quinolin-2-one (CID 155158933) is 7-[(3R,5S,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-8,9-dihydroxy-2-azaspiro[4.4]nonan-3-yl]-3-bromo-1H-quinolin-2-one.

What is the SMILES notation for 7-[(3R,5S,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-8,9-dihydroxy-2-azaspiro[4.4]nonan-3-yl]-3-bromo-1H-quinolin-2-one?

The canonical SMILES for 7-[(3R,5S,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-8,9-dihydroxy-2-azaspiro[4.4]nonan-3-yl]-3-bromo-1H-quinolin-2-one is Nc1ncnc2c1ccn2[C@@H]1C[C@@]2(CN[C@@H](c3ccc4cc(Br)c(=O)[nH]c4c3)C2)[C@@H](O)[C@H]1O.

What is the InChIKey of 7-[(3R,5S,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-8,9-dihydroxy-2-azaspiro[4.4]nonan-3-yl]-3-bromo-1H-quinolin-2-one?

The InChIKey is JSUHJRZSXLFBEY-FYRLBUEESA-N. The full InChI is InChI=1S/C23H23BrN6O3/c24-14-5-11-1-2-12(6-15(11)29-22(14)33)16-7-23(9-26-16)8-17(18(31)19(23)32)30-4-3-13-20(25)27-10-28-21(13)30/h1-6,10,16-19,26,31-32H,7-9H2,(H,29,33)(H2,25,27,28)/t16-,17-,18+,19+,23+/m1/s1.

What are the key properties of 7-[(3R,5S,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-8,9-dihydroxy-2-azaspiro[4.4]nonan-3-yl]-3-bromo-1H-quinolin-2-one?

7-[(3R,5S,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-8,9-dihydroxy-2-azaspiro[4.4]nonan-3-yl]-3-bromo-1H-quinolin-2-one has a molecular weight of 511.38 g/mol, XLogP of 2.01, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3R,5S,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-8,9-dihydroxy-2-azaspiro[4.4]nonan-3-yl]-3-bromo-1H-quinolin-2-one is sourced from PubChem (CID 155158933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).