(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-bromo-1H-benzimidazol-2-yl)ethyl]cyclobutyl]methylamino]methyl]cyclopentane-1,2-diol

C26H32BrN7O2 — CID 118936630

About (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-bromo-1H-benzimidazol-2-yl)ethyl]cyclobutyl]methylamino]methyl]cyclopentane-1,2-diol

(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-bromo-1H-benzimidazol-2-yl)ethyl]cyclobutyl]methylamino]methyl]cyclopentane-1,2-diol (PubChem CID 118936630) has the molecular formula C26H32BrN7O2 and a molecular weight of 554.49 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-bromo-1H-benzimidazol-2-yl)ethyl]cyclobutyl]methylamino]methyl]cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-bromo-1H-benzimidazol-2-yl)ethyl]cyclobutyl]methylamino]methyl]cyclopentane-1,2-diol
• PubChem CID: 118936630
• Molecular Formula: C26H32BrN7O2
• Molecular Weight: 554.49 g/mol
• Exact Mass: 553.18
• IUPAC Name: (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-bromo-1H-benzimidazol-2-yl)ethyl]cyclobutyl]methylamino]methyl]cyclopentane-1,2-diol
• SMILES: Nc1ncnc2c1ccn2[C@@H]1C[C@H](CNCC2CC(CCc3nc4ccc(Br)cc4[nH]3)C2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C26H32BrN7O2/c27-17-2-3-19-20(10-17)33-22(32-19)4-1-14-7-15(8-14)11-29-12-16-9-21(24(36)23(16)35)34-6-5-18-25(28)30-13-31-26(18)34/h2-3,5-6,10,13-16,21,23-24,29,35-36H,1,4,7-9,11-12H2,(H,32,33)(H2,28,30,31)/t14?,15?,16-,21-,23-,24+/m1/s1
• InChIKey: XAILEXBDRDDUIZ-BSRCWMNCSA-N
• XLogP: 3.18
• TPSA: 137.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.49
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-bromo-1H-benzimidazol-2-yl)ethyl]cyclobutyl]methylamino]methyl]cyclopentane-1,2-diol?

The IUPAC name of (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-bromo-1H-benzimidazol-2-yl)ethyl]cyclobutyl]methylamino]methyl]cyclopentane-1,2-diol (CID 118936630) is (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-bromo-1H-benzimidazol-2-yl)ethyl]cyclobutyl]methylamino]methyl]cyclopentane-1,2-diol.

What is the SMILES notation for (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-bromo-1H-benzimidazol-2-yl)ethyl]cyclobutyl]methylamino]methyl]cyclopentane-1,2-diol?

The canonical SMILES for (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-bromo-1H-benzimidazol-2-yl)ethyl]cyclobutyl]methylamino]methyl]cyclopentane-1,2-diol is Nc1ncnc2c1ccn2[C@@H]1C[C@H](CNCC2CC(CCc3nc4ccc(Br)cc4[nH]3)C2)[C@@H](O)[C@H]1O.

What is the InChIKey of (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-bromo-1H-benzimidazol-2-yl)ethyl]cyclobutyl]methylamino]methyl]cyclopentane-1,2-diol?

The InChIKey is XAILEXBDRDDUIZ-BSRCWMNCSA-N. The full InChI is InChI=1S/C26H32BrN7O2/c27-17-2-3-19-20(10-17)33-22(32-19)4-1-14-7-15(8-14)11-29-12-16-9-21(24(36)23(16)35)34-6-5-18-25(28)30-13-31-26(18)34/h2-3,5-6,10,13-16,21,23-24,29,35-36H,1,4,7-9,11-12H2,(H,32,33)(H2,28,30,31)/t14?,15?,16-,21-,23-,24+/m1/s1.

What are the key properties of (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-bromo-1H-benzimidazol-2-yl)ethyl]cyclobutyl]methylamino]methyl]cyclopentane-1,2-diol?

(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-bromo-1H-benzimidazol-2-yl)ethyl]cyclobutyl]methylamino]methyl]cyclopentane-1,2-diol has a molecular weight of 554.49 g/mol, XLogP of 3.18, 8 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-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-bromo-1H-benzimidazol-2-yl)ethyl]cyclobutyl]methylamino]methyl]cyclopentane-1,2-diol is sourced from PubChem (CID 118936630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).