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

C26H29ClF3N7O3 — CID 166720180

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

(3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol (PubChem CID 166720180) has the molecular formula C26H29ClF3N7O3 and a molecular weight of 580.01 g/mol. Its IUPAC name is (3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol.

Molecular Properties

• Compound Name: (3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol
• PubChem CID: 166720180
• Molecular Formula: C26H29ClF3N7O3
• Molecular Weight: 580.01 g/mol
• Exact Mass: 579.20
• IUPAC Name: (3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol
• SMILES: CN(C[C@H]1OC(n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCc2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)C1
• InChI: InChI=1S/C26H29ClF3N7O3/c1-36(10-19-21(38)22(39)25(40-19)37-5-4-14-23(31)32-11-33-24(14)37)13-6-12(7-13)2-3-20-34-17-8-15(26(28,29)30)16(27)9-18(17)35-20/h4-5,8-9,11-13,19,21-22,25,38-39H,2-3,6-7,10H2,1H3,(H,34,35)(H2,31,32,33)/t12?,13?,19-,21-,22-,25?/m1/s1
• InChIKey: VADITDUVMUHLHQ-UJNJWCEXSA-N
• XLogP: 3.52
• TPSA: 138.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.01
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol (CID 166720180) is (3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol.

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

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

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

The InChIKey is VADITDUVMUHLHQ-UJNJWCEXSA-N. The full InChI is InChI=1S/C26H29ClF3N7O3/c1-36(10-19-21(38)22(39)25(40-19)37-5-4-14-23(31)32-11-33-24(14)37)13-6-12(7-13)2-3-20-34-17-8-15(26(28,29)30)16(27)9-18(17)35-20/h4-5,8-9,11-13,19,21-22,25,38-39H,2-3,6-7,10H2,1H3,(H,34,35)(H2,31,32,33)/t12?,13?,19-,21-,22-,25?/m1/s1.

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

(3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol has a molecular weight of 580.01 g/mol, XLogP of 3.52, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol is sourced from PubChem (CID 166720180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).