(1R,2S,3R,5R)-3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-(2-phenylethylamino)propylamino]methyl]cyclopentane-1,2-diol

C23H31BrN6O2 — CID 167461710

About (1R,2S,3R,5R)-3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-(2-phenylethylamino)propylamino]methyl]cyclopentane-1,2-diol

(1R,2S,3R,5R)-3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-(2-phenylethylamino)propylamino]methyl]cyclopentane-1,2-diol (PubChem CID 167461710) has the molecular formula C23H31BrN6O2 and a molecular weight of 503.45 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-(2-phenylethylamino)propylamino]methyl]cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: (1R,2S,3R,5R)-3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-(2-phenylethylamino)propylamino]methyl]cyclopentane-1,2-diol
• PubChem CID: 167461710
• Molecular Formula: C23H31BrN6O2
• Molecular Weight: 503.45 g/mol
• Exact Mass: 502.17
• IUPAC Name: (1R,2S,3R,5R)-3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-(2-phenylethylamino)propylamino]methyl]cyclopentane-1,2-diol
• SMILES: Nc1ncnc2c1c(Br)cn2[C@@H]1C[C@H](CNCCCNCCc2ccccc2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C23H31BrN6O2/c24-17-13-30(23-19(17)22(25)28-14-29-23)18-11-16(20(31)21(18)32)12-27-9-4-8-26-10-7-15-5-2-1-3-6-15/h1-3,5-6,13-14,16,18,20-21,26-27,31-32H,4,7-12H2,(H2,25,28,29)/t16-,18-,20-,21+/m1/s1
• InChIKey: KKSYUAGLQJKLER-DWIQEWEKSA-N
• XLogP: 1.87
• TPSA: 121.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.45
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-(2-phenylethylamino)propylamino]methyl]cyclopentane-1,2-diol?

The IUPAC name of (1R,2S,3R,5R)-3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-(2-phenylethylamino)propylamino]methyl]cyclopentane-1,2-diol (CID 167461710) is (1R,2S,3R,5R)-3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-(2-phenylethylamino)propylamino]methyl]cyclopentane-1,2-diol.

What is the SMILES notation for (1R,2S,3R,5R)-3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-(2-phenylethylamino)propylamino]methyl]cyclopentane-1,2-diol?

The canonical SMILES for (1R,2S,3R,5R)-3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-(2-phenylethylamino)propylamino]methyl]cyclopentane-1,2-diol is Nc1ncnc2c1c(Br)cn2[C@@H]1C[C@H](CNCCCNCCc2ccccc2)[C@@H](O)[C@H]1O.

What is the InChIKey of (1R,2S,3R,5R)-3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-(2-phenylethylamino)propylamino]methyl]cyclopentane-1,2-diol?

The InChIKey is KKSYUAGLQJKLER-DWIQEWEKSA-N. The full InChI is InChI=1S/C23H31BrN6O2/c24-17-13-30(23-19(17)22(25)28-14-29-23)18-11-16(20(31)21(18)32)12-27-9-4-8-26-10-7-15-5-2-1-3-6-15/h1-3,5-6,13-14,16,18,20-21,26-27,31-32H,4,7-12H2,(H2,25,28,29)/t16-,18-,20-,21+/m1/s1.

What are the key properties of (1R,2S,3R,5R)-3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-(2-phenylethylamino)propylamino]methyl]cyclopentane-1,2-diol?

(1R,2S,3R,5R)-3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-(2-phenylethylamino)propylamino]methyl]cyclopentane-1,2-diol has a molecular weight of 503.45 g/mol, XLogP of 1.87, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3R,5R)-3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-(2-phenylethylamino)propylamino]methyl]cyclopentane-1,2-diol is sourced from PubChem (CID 167461710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).