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

C29H35ClF3N7O2 — CID 77353032

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

3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol (PubChem CID 77353032) has the molecular formula C29H35ClF3N7O2 and a molecular weight of 606.09 g/mol. Its IUPAC name is 3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: 3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol
• PubChem CID: 77353032
• Molecular Formula: C29H35ClF3N7O2
• Molecular Weight: 606.09 g/mol
• Exact Mass: 605.25
• IUPAC Name: 3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol
• SMILES: CC(C)N(CC1CC(n2ccc3c(N)ncnc32)C(O)C1O)C1CC(CCc2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)C1
• InChI: InChI=1S/C29H35ClF3N7O2/c1-14(2)40(12-16-9-23(26(42)25(16)41)39-6-5-18-27(34)35-13-36-28(18)39)17-7-15(8-17)3-4-24-37-21-10-19(29(31,32)33)20(30)11-22(21)38-24/h5-6,10-11,13-17,23,25-26,41-42H,3-4,7-9,12H2,1-2H3,(H,37,38)(H2,34,35,36)
• InChIKey: RMGZAMJGNCRHMR-UHFFFAOYSA-N
• XLogP: 4.97
• 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	4.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol (CID 77353032) is 3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol.

What is the SMILES notation for 3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol?

The canonical SMILES for 3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol is CC(C)N(CC1CC(n2ccc3c(N)ncnc32)C(O)C1O)C1CC(CCc2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)C1.

What is the InChIKey of 3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol?

The InChIKey is RMGZAMJGNCRHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClF3N7O2/c1-14(2)40(12-16-9-23(26(42)25(16)41)39-6-5-18-27(34)35-13-36-28(18)39)17-7-15(8-17)3-4-24-37-21-10-19(29(31,32)33)20(30)11-22(21)38-24/h5-6,10-11,13-17,23,25-26,41-42H,3-4,7-9,12H2,1-2H3,(H,37,38)(H2,34,35,36).

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

3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol has a molecular weight of 606.09 g/mol, XLogP of 4.97, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol is sourced from PubChem (CID 77353032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).