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

C26H29ClF3N7O2 — CID 140919647

IUPAC(2R,3R,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]oxolan-3-ol
SMILESCN(C[C@@H]1C[C@@H](O)[C@H](n2ccc3c(N)ncnc32)O1)C1CC(CCc2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)C1
InChIInChI=1S/C26H29ClF3N7O2/c1-36(11-15-8-21(38)25(39-15)37-5-4-16-23(31)32-12-33-24(16)37)14-6-13(7-14)2-3-22-34-19-9-17(26(28,29)30)18(27)10-20(19)35-22/h4-5,9-10,12-15,21,25,38H,2-3,6-8,11H2,1H3,(H,34,35)(H2,31,32,33)/t13?,14?,15-,21+,25+/m0/s1
InChIKeyUQABUVGVDUIPJE-VIDHXRNQSA-N
MW564.01 g/mol
LogP4.55
Rot. Bonds7

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

(2R,3R,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]oxolan-3-ol (PubChem CID 140919647) has the molecular formula C26H29ClF3N7O2 and a molecular weight of 564.01 g/mol. Its IUPAC name is (2R,3R,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]oxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]oxolan-3-ol
PubChem CID140919647
Molecular FormulaC26H29ClF3N7O2
Molecular Weight564.01 g/mol
Exact Mass563.20
IUPAC Name(2R,3R,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]oxolan-3-ol
SMILESCN(C[C@@H]1C[C@@H](O)[C@H](n2ccc3c(N)ncnc32)O1)C1CC(CCc2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)C1
InChIInChI=1S/C26H29ClF3N7O2/c1-36(11-15-8-21(38)25(39-15)37-5-4-16-23(31)32-12-33-24(16)37)14-6-13(7-14)2-3-22-34-19-9-17(26(28,29)30)18(27)10-20(19)35-22/h4-5,9-10,12-15,21,25,38H,2-3,6-8,11H2,1H3,(H,34,35)(H2,31,32,33)/t13?,14?,15-,21+,25+/m0/s1
InChIKeyUQABUVGVDUIPJE-VIDHXRNQSA-N
XLogP4.55
TPSA118.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.01
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R,3R,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]oxolan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]oxolan-3-ol?
The IUPAC name of (2R,3R,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]oxolan-3-ol (CID 140919647) is (2R,3R,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]oxolan-3-ol.
What is the SMILES notation for (2R,3R,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]oxolan-3-ol?
The canonical SMILES for (2R,3R,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]oxolan-3-ol is CN(C[C@@H]1C[C@@H](O)[C@H](n2ccc3c(N)ncnc32)O1)C1CC(CCc2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)C1.
What is the InChIKey of (2R,3R,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]oxolan-3-ol?
The InChIKey is UQABUVGVDUIPJE-VIDHXRNQSA-N. The full InChI is InChI=1S/C26H29ClF3N7O2/c1-36(11-15-8-21(38)25(39-15)37-5-4-16-23(31)32-12-33-24(16)37)14-6-13(7-14)2-3-22-34-19-9-17(26(28,29)30)18(27)10-20(19)35-22/h4-5,9-10,12-15,21,25,38H,2-3,6-8,11H2,1H3,(H,34,35)(H2,31,32,33)/t13?,14?,15-,21+,25+/m0/s1.
What are the key properties of (2R,3R,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]oxolan-3-ol?
(2R,3R,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]oxolan-3-ol has a molecular weight of 564.01 g/mol, XLogP of 4.55, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]oxolan-3-ol is sourced from PubChem (CID 140919647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).