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

C27H31ClF3N7O2 — CID 162544197

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

(1R,2R,3R)-1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol (PubChem CID 162544197) has the molecular formula C27H31ClF3N7O2 and a molecular weight of 578.04 g/mol. Its IUPAC name is (1R,2R,3R)-1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: (1R,2R,3R)-1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol
• PubChem CID: 162544197
• Molecular Formula: C27H31ClF3N7O2
• Molecular Weight: 578.04 g/mol
• Exact Mass: 577.22
• IUPAC Name: (1R,2R,3R)-1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol
• SMILES: CN(C[C@H]1CC[C@](O)(n2ccc3c(N)ncnc32)[C@@H]1O)C1CC(CCc2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)C1
• InChI: InChI=1S/C27H31ClF3N7O2/c1-37(12-15-4-6-26(40,23(15)39)38-7-5-17-24(32)33-13-34-25(17)38)16-8-14(9-16)2-3-22-35-20-10-18(27(29,30)31)19(28)11-21(20)36-22/h5,7,10-11,13-16,23,39-40H,2-4,6,8-9,12H2,1H3,(H,35,36)(H2,32,33,34)/t14?,15-,16?,23-,26-/m1/s1
• InChIKey: CJOVWNKMRVXQOK-MPNNOWFRSA-N
• XLogP: 4.32
• TPSA: 129.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.04
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (1R,2R,3R)-1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol (CID 162544197) is (1R,2R,3R)-1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol.

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

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

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

The InChIKey is CJOVWNKMRVXQOK-MPNNOWFRSA-N. The full InChI is InChI=1S/C27H31ClF3N7O2/c1-37(12-15-4-6-26(40,23(15)39)38-7-5-17-24(32)33-13-34-25(17)38)16-8-14(9-16)2-3-22-35-20-10-18(27(29,30)31)19(28)11-21(20)36-22/h5,7,10-11,13-16,23,39-40H,2-4,6,8-9,12H2,1H3,(H,35,36)(H2,32,33,34)/t14?,15-,16?,23-,26-/m1/s1.

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

(1R,2R,3R)-1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol has a molecular weight of 578.04 g/mol, XLogP of 4.32, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3R)-1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol is sourced from PubChem (CID 162544197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).