(2R,3R,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]oxolane-3,4-diol

C30H38F3N7O3 — CID 154470534

About (2R,3R,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]oxolane-3,4-diol

(2R,3R,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]oxolane-3,4-diol (PubChem CID 154470534) has the molecular formula C30H38F3N7O3 and a molecular weight of 601.67 g/mol. Its IUPAC name is (2R,3R,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]oxolane-3,4-diol
• PubChem CID: 154470534
• Molecular Formula: C30H38F3N7O3
• Molecular Weight: 601.67 g/mol
• Exact Mass: 601.30
• IUPAC Name: (2R,3R,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]oxolane-3,4-diol
• SMILES: CC(C)(C)c1ccc2nc(CCC3CC(N(C[C@H]4OC[C@](O)(n5ccc6c(N)ncnc65)[C@@H]4O)CC(F)(F)F)C3)[nH]c2c1
• InChI: InChI=1S/C30H38F3N7O3/c1-28(2,3)18-5-6-21-22(12-18)38-24(37-21)7-4-17-10-19(11-17)39(14-30(31,32)33)13-23-25(41)29(42,15-43-23)40-9-8-20-26(34)35-16-36-27(20)40/h5-6,8-9,12,16-17,19,23,25,41-42H,4,7,10-11,13-15H2,1-3H3,(H,37,38)(H2,34,35,36)/t17?,19?,23-,25-,29-/m1/s1
• InChIKey: XGVUIKGKFRZAIC-YDHUIMFVSA-N
• XLogP: 3.87
• TPSA: 138.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.67
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]oxolane-3,4-diol?

The IUPAC name of (2R,3R,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]oxolane-3,4-diol (CID 154470534) is (2R,3R,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]oxolane-3,4-diol.

What is the SMILES notation for (2R,3R,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]oxolane-3,4-diol?

The canonical SMILES for (2R,3R,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]oxolane-3,4-diol is CC(C)(C)c1ccc2nc(CCC3CC(N(C[C@H]4OC[C@](O)(n5ccc6c(N)ncnc65)[C@@H]4O)CC(F)(F)F)C3)[nH]c2c1.

What is the InChIKey of (2R,3R,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]oxolane-3,4-diol?

The InChIKey is XGVUIKGKFRZAIC-YDHUIMFVSA-N. The full InChI is InChI=1S/C30H38F3N7O3/c1-28(2,3)18-5-6-21-22(12-18)38-24(37-21)7-4-17-10-19(11-17)39(14-30(31,32)33)13-23-25(41)29(42,15-43-23)40-9-8-20-26(34)35-16-36-27(20)40/h5-6,8-9,12,16-17,19,23,25,41-42H,4,7,10-11,13-15H2,1-3H3,(H,37,38)(H2,34,35,36)/t17?,19?,23-,25-,29-/m1/s1.

What are the key properties of (2R,3R,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]oxolane-3,4-diol?

(2R,3R,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]oxolane-3,4-diol has a molecular weight of 601.67 g/mol, XLogP of 3.87, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]oxolane-3,4-diol is sourced from PubChem (CID 154470534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).