(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]cyclopentane-1,2-diol

C31H40F3N7O2 — CID 67776578

IUPAC(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]cyclopentane-1,2-diol
SMILESCC(C)(C)c1ccc2nc(CCC3CC(N(C[C@H]4C[C@@H](n5ccc6c(N)ncnc65)[C@H](O)[C@@H]4O)CC(F)(F)F)C3)[nH]c2c1
InChIInChI=1S/C31H40F3N7O2/c1-30(2,3)19-5-6-22-23(13-19)39-25(38-22)7-4-17-10-20(11-17)40(15-31(32,33)34)14-18-12-24(27(43)26(18)42)41-9-8-21-28(35)36-16-37-29(21)41/h5-6,8-9,13,16-18,20,24,26-27,42-43H,4,7,10-12,14-15H2,1-3H3,(H,38,39)(H2,35,36,37)/t17?,18-,20?,24-,26-,27+/m1/s1
InChIKeyRLJZOPISZFURGY-MCCVJUKZSA-N
MW599.70 g/mol
LogP4.75
Rot. Bonds8

About (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]cyclopentane-1,2-diol

(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]cyclopentane-1,2-diol (PubChem CID 67776578) has the molecular formula C31H40F3N7O2 and a molecular weight of 599.70 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]cyclopentane-1,2-diol
PubChem CID67776578
Molecular FormulaC31H40F3N7O2
Molecular Weight599.70 g/mol
Exact Mass599.32
IUPAC Name(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]cyclopentane-1,2-diol
SMILESCC(C)(C)c1ccc2nc(CCC3CC(N(C[C@H]4C[C@@H](n5ccc6c(N)ncnc65)[C@H](O)[C@@H]4O)CC(F)(F)F)C3)[nH]c2c1
InChIInChI=1S/C31H40F3N7O2/c1-30(2,3)19-5-6-22-23(13-19)39-25(38-22)7-4-17-10-20(11-17)40(15-31(32,33)34)14-18-12-24(27(43)26(18)42)41-9-8-21-28(35)36-16-37-29(21)41/h5-6,8-9,13,16-18,20,24,26-27,42-43H,4,7,10-12,14-15H2,1-3H3,(H,38,39)(H2,35,36,37)/t17?,18-,20?,24-,26-,27+/m1/s1
InChIKeyRLJZOPISZFURGY-MCCVJUKZSA-N
XLogP4.75
TPSA129.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.70
LogP ≤ 54.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]cyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]cyclopentane-1,2-diol (CID 67776578) is (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]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-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]cyclopentane-1,2-diol is CC(C)(C)c1ccc2nc(CCC3CC(N(C[C@H]4C[C@@H](n5ccc6c(N)ncnc65)[C@H](O)[C@@H]4O)CC(F)(F)F)C3)[nH]c2c1.
What is the InChIKey of (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]cyclopentane-1,2-diol?
The InChIKey is RLJZOPISZFURGY-MCCVJUKZSA-N. The full InChI is InChI=1S/C31H40F3N7O2/c1-30(2,3)19-5-6-22-23(13-19)39-25(38-22)7-4-17-10-20(11-17)40(15-31(32,33)34)14-18-12-24(27(43)26(18)42)41-9-8-21-28(35)36-16-37-29(21)41/h5-6,8-9,13,16-18,20,24,26-27,42-43H,4,7,10-12,14-15H2,1-3H3,(H,38,39)(H2,35,36,37)/t17?,18-,20?,24-,26-,27+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]cyclopentane-1,2-diol has a molecular weight of 599.70 g/mol, XLogP of 4.75, 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-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]cyclopentane-1,2-diol is sourced from PubChem (CID 67776578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).