(2R,3S,4R,5S,8S)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)spiro[4.4]nonane-3,4-diol

C24H25BrN6O2 — CID 155158366

About (2R,3S,4R,5S,8S)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)spiro[4.4]nonane-3,4-diol

(2R,3S,4R,5S,8S)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)spiro[4.4]nonane-3,4-diol (PubChem CID 155158366) has the molecular formula C24H25BrN6O2 and a molecular weight of 509.41 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)spiro[4.4]nonane-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)spiro[4.4]nonane-3,4-diol
• PubChem CID: 155158366
• Molecular Formula: C24H25BrN6O2
• Molecular Weight: 509.41 g/mol
• Exact Mass: 508.12
• IUPAC Name: (2R,3S,4R,5S,8S)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)spiro[4.4]nonane-3,4-diol
• SMILES: Nc1nc2cc([C@H]3CC[C@]4(C3)C[C@@H](n3ccc5c(N)ncnc53)[C@H](O)[C@@H]4O)ccc2cc1Br
• InChI: InChI=1S/C24H25BrN6O2/c25-16-7-13-2-1-12(8-17(13)30-22(16)27)14-3-5-24(9-14)10-18(19(32)20(24)33)31-6-4-15-21(26)28-11-29-23(15)31/h1-2,4,6-8,11,14,18-20,32-33H,3,5,9-10H2,(H2,27,30)(H2,26,28,29)/t14-,18+,19-,20-,24-/m0/s1
• InChIKey: RYULCVIAJVICOZ-NRILFPBNSA-N
• XLogP: 3.53
• TPSA: 136.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.41
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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)spiro[4.4]nonane-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)spiro[4.4]nonane-3,4-diol (CID 155158366) is (2R,3S,4R,5S,8S)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)spiro[4.4]nonane-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)spiro[4.4]nonane-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)spiro[4.4]nonane-3,4-diol is Nc1nc2cc([C@H]3CC[C@]4(C3)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)spiro[4.4]nonane-3,4-diol?

The InChIKey is RYULCVIAJVICOZ-NRILFPBNSA-N. The full InChI is InChI=1S/C24H25BrN6O2/c25-16-7-13-2-1-12(8-17(13)30-22(16)27)14-3-5-24(9-14)10-18(19(32)20(24)33)31-6-4-15-21(26)28-11-29-23(15)31/h1-2,4,6-8,11,14,18-20,32-33H,3,5,9-10H2,(H2,27,30)(H2,26,28,29)/t14-,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)spiro[4.4]nonane-3,4-diol?

(2R,3S,4R,5S,8S)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)spiro[4.4]nonane-3,4-diol has a molecular weight of 509.41 g/mol, XLogP of 3.53, 2 rotatable bonds, 4 hydrogen bond donors, and 8 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)spiro[4.4]nonane-3,4-diol is sourced from PubChem (CID 155158366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).