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

C29H36F3N7O3 — CID 67775876

IUPAC(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentane-1,2-diol
SMILESCC(C)N(C[C@H]1C[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCc2nc3ccc(OC(F)(F)F)cc3[nH]2)C1
InChIInChI=1S/C29H36F3N7O3/c1-15(2)39(13-17-11-23(26(41)25(17)40)38-8-7-20-27(33)34-14-35-28(20)38)18-9-16(10-18)3-6-24-36-21-5-4-19(12-22(21)37-24)42-29(30,31)32/h4-5,7-8,12,14-18,23,25-26,40-41H,3,6,9-11,13H2,1-2H3,(H,36,37)(H2,33,34,35)/t16?,17-,18?,23-,25-,26+/m1/s1
InChIKeyWQOOMAYARNDGAI-QMEKUUKXSA-N
MW587.65 g/mol
LogP4.19
Rot. Bonds9

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

(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentane-1,2-diol (PubChem CID 67775876) has the molecular formula C29H36F3N7O3 and a molecular weight of 587.65 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentane-1,2-diol
PubChem CID67775876
Molecular FormulaC29H36F3N7O3
Molecular Weight587.65 g/mol
Exact Mass587.28
IUPAC Name(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentane-1,2-diol
SMILESCC(C)N(C[C@H]1C[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCc2nc3ccc(OC(F)(F)F)cc3[nH]2)C1
InChIInChI=1S/C29H36F3N7O3/c1-15(2)39(13-17-11-23(26(41)25(17)40)38-8-7-20-27(33)34-14-35-28(20)38)18-9-16(10-18)3-6-24-36-21-5-4-19(12-22(21)37-24)42-29(30,31)32/h4-5,7-8,12,14-18,23,25-26,40-41H,3,6,9-11,13H2,1-2H3,(H,36,37)(H2,33,34,35)/t16?,17-,18?,23-,25-,26+/m1/s1
InChIKeyWQOOMAYARNDGAI-QMEKUUKXSA-N
XLogP4.19
TPSA138.34 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.65
LogP ≤ 54.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Related Compounds

(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol
CID 67775910
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol
CID 67776587
(2R,3R,4S,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-[(2-ethyl-3H-benzimidazol-5-yl)oxymethyl]-4-fluorooxolan-3-ol
CID 156326964
(2R,3R,4S,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-[[2-(methylamino)-3H-benzimidazol-5-yl]oxymethyl]oxolan-3-ol
CID 156327008
(2R,3R,4S,5R)-2-[(2-amino-3H-benzimidazol-5-yl)oxymethyl]-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-3-ol
CID 166632426
2-(4-methoxy-3-methyl-2-pyridinyl)-1-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethanol
CID 163661522
{(1S,2S,4R)-2-hydroxy-4-[4-(5-methoxy-1H-indol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl}methyl
CID 137528888
{(1S,2S,4R)-2-hydroxy-4-[4-(6-methoxy-1H-indol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl}methyl
CID 137528900
2-[[(3S,4R)-4-fluoro-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]oxymethyl]-6-methoxy-1H-benzimidazole
CID 75410679
2-[[(3S,4R)-4-fluoro-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-6-methoxy-1H-benzimidazole
CID 75410690
2-[[(3S,4R)-4-fluoro-1-[(3-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-6-methoxy-1H-benzimidazole
CID 75410692
2-(4-fluorophenyl)-3-(6-methoxy-1H-benzimidazol-2-yl)imidazo[1,2-a]pyrimidine
CID 122195777

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentane-1,2-diol (CID 67775876) is (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]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-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentane-1,2-diol is CC(C)N(C[C@H]1C[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCc2nc3ccc(OC(F)(F)F)cc3[nH]2)C1.
What is the InChIKey of (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentane-1,2-diol?
The InChIKey is WQOOMAYARNDGAI-QMEKUUKXSA-N. The full InChI is InChI=1S/C29H36F3N7O3/c1-15(2)39(13-17-11-23(26(41)25(17)40)38-8-7-20-27(33)34-14-35-28(20)38)18-9-16(10-18)3-6-24-36-21-5-4-19(12-22(21)37-24)42-29(30,31)32/h4-5,7-8,12,14-18,23,25-26,40-41H,3,6,9-11,13H2,1-2H3,(H,36,37)(H2,33,34,35)/t16?,17-,18?,23-,25-,26+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentane-1,2-diol has a molecular weight of 587.65 g/mol, XLogP of 4.19, 9 rotatable bonds, 4 hydrogen bond donors, and 9 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-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentane-1,2-diol is sourced from PubChem (CID 67775876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).