(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclobutyl]methyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol

C29H35ClF3N7O2 — CID 67775368

About (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclobutyl]methyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol

(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclobutyl]methyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol (PubChem CID 67775368) has the molecular formula C29H35ClF3N7O2 and a molecular weight of 606.09 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclobutyl]methyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclobutyl]methyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol
• PubChem CID: 67775368
• Molecular Formula: C29H35ClF3N7O2
• Molecular Weight: 606.09 g/mol
• Exact Mass: 605.25
• IUPAC Name: (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclobutyl]methyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol
• SMILES: CC(C)N(CC1CC(Cc2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)C1)C[C@H]1C[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C29H35ClF3N7O2/c1-14(2)39(12-17-8-23(26(42)25(17)41)40-4-3-18-27(34)35-13-36-28(18)40)11-16-5-15(6-16)7-24-37-21-9-19(29(31,32)33)20(30)10-22(21)38-24/h3-4,9-10,13-17,23,25-26,41-42H,5-8,11-12H2,1-2H3,(H,37,38)(H2,34,35,36)/t15?,16?,17-,23-,25-,26+/m1/s1
• InChIKey: HDOSARCTVLADTI-QTSXQWFVSA-N
• XLogP: 4.82
• TPSA: 129.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.09
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	4
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-[[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclobutyl]methyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol?

The IUPAC name of (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclobutyl]methyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol (CID 67775368) is (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclobutyl]methyl-propan-2-ylamino]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-[[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclobutyl]methyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol?

The canonical SMILES for (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclobutyl]methyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol is CC(C)N(CC1CC(Cc2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)C1)C[C@H]1C[C@@H](n2ccc3c(N)ncnc32)[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-[[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclobutyl]methyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol?

The InChIKey is HDOSARCTVLADTI-QTSXQWFVSA-N. The full InChI is InChI=1S/C29H35ClF3N7O2/c1-14(2)39(12-17-8-23(26(42)25(17)41)40-4-3-18-27(34)35-13-36-28(18)40)11-16-5-15(6-16)7-24-37-21-9-19(29(31,32)33)20(30)10-22(21)38-24/h3-4,9-10,13-17,23,25-26,41-42H,5-8,11-12H2,1-2H3,(H,37,38)(H2,34,35,36)/t15?,16?,17-,23-,25-,26+/m1/s1.

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

(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclobutyl]methyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol has a molecular weight of 606.09 g/mol, XLogP of 4.82, 8 rotatable bonds, 4 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-[[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclobutyl]methyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol is sourced from PubChem (CID 67775368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).