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

C29H36F3N7O2 — CID 67776524

IUPACtrans-(1R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[propan-2-yl-[[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclobutyl]methyl]amino]methyl]cyclopentane-1,2-diol
SMILESCC(C)N(CC1CC(Cc2nc3ccc(C(F)(F)F)cc3[nH]2)C1)C[C@H]1CC(n2ccc3c(N)ncnc32)C(O)[C@@H]1O
InChIInChI=1S/C29H36F3N7O2/c1-15(2)38(13-18-10-23(26(41)25(18)40)39-6-5-20-27(33)34-14-35-28(20)39)12-17-7-16(8-17)9-24-36-21-4-3-19(29(30,31)32)11-22(21)37-24/h3-6,11,14-18,23,25-26,40-41H,7-10,12-13H2,1-2H3,(H,36,37)(H2,33,34,35)/t16?,17?,18-,23?,25-,26?/m1/s1
InChIKeyNZNYTRAKEJQJNH-IHESJGDGSA-N
MW571.65 g/mol
LogP4.17
Rot. Bonds8

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

trans-(1R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[propan-2-yl-[[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclobutyl]methyl]amino]methyl]cyclopentane-1,2-diol (PubChem CID 67776524) has the molecular formula C29H36F3N7O2 and a molecular weight of 571.65 g/mol. Its IUPAC name is trans-(1R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[propan-2-yl-[[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclobutyl]methyl]amino]methyl]cyclopentane-1,2-diol.

Molecular Properties

Compound Nametrans-(1R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[propan-2-yl-[[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclobutyl]methyl]amino]methyl]cyclopentane-1,2-diol
PubChem CID67776524
Molecular FormulaC29H36F3N7O2
Molecular Weight571.65 g/mol
Exact Mass571.29
IUPAC Nametrans-(1R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[propan-2-yl-[[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclobutyl]methyl]amino]methyl]cyclopentane-1,2-diol
SMILESCC(C)N(CC1CC(Cc2nc3ccc(C(F)(F)F)cc3[nH]2)C1)C[C@H]1CC(n2ccc3c(N)ncnc32)C(O)[C@@H]1O
InChIInChI=1S/C29H36F3N7O2/c1-15(2)38(13-18-10-23(26(41)25(18)40)39-6-5-20-27(33)34-14-35-28(20)39)12-17-7-16(8-17)9-24-36-21-4-3-19(29(30,31)32)11-22(21)37-24/h3-6,11,14-18,23,25-26,40-41H,7-10,12-13H2,1-2H3,(H,36,37)(H2,33,34,35)/t16?,17?,18-,23?,25-,26?/m1/s1
InChIKeyNZNYTRAKEJQJNH-IHESJGDGSA-N
XLogP4.17
TPSA129.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.65
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Related Compounds

Pinometostat
CID 57345410
(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(3-methylimidazo[1,2-a]pyridin-7-yl)ethyl]cyclopentane-1,2-diol
CID 134416983
(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(2,3-dimethylimidazo[1,2-a]pyridin-7-yl)ethyl]cyclopentane-1,2-diol
CID 139449442
(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(6-fluoro-3-methylimidazo[1,2-a]pyridin-7-yl)ethyl]cyclopentane-1,2-diol
CID 139449552
(2S,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol
CID 91617706
trans-(1R,3R)-3-[4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexan-1-ol
CID 58395150
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylazanium
CID 78225898
7-[5-Deoxy-5-[[cis3-[2-[6-(1,1-dimethylEthyl)-1Hbenzimidazol-2-yl]Ethyl-]cyclobutyl](1-methylEthyl)amino]-|A-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 67773696
7-[5-Deoxy-5-[[trans3-[2-[6-(1,1-dimethylEthyl)-1Hbenzimidazol-2-yl]Ethyl-]cyclobutyl]methyl-amino]-|A-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 67776206
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(1S)-1-[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]amino]ethyl]oxolane-3,4-diol
CID 137652671
(1R,2S,3R,5R)-3-[[2-amino-5-(1-methylbenzimidazol-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 118729810
(1R,2S,3R,5R)-3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-5-(((3-(2-(5-(tert-butyl)-1H-benzo[d]imidazol-2-yl)ethyl)cyclobutyl)(methyl)amino)methyl)cyclopentane-1,2-diol
CID 67774322

Frequently Asked Questions

What is the IUPAC name of trans-(1R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[propan-2-yl-[[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclobutyl]methyl]amino]methyl]cyclopentane-1,2-diol?
The IUPAC name of trans-(1R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[propan-2-yl-[[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclobutyl]methyl]amino]methyl]cyclopentane-1,2-diol (CID 67776524) is trans-(1R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[propan-2-yl-[[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclobutyl]methyl]amino]methyl]cyclopentane-1,2-diol.
What is the SMILES notation for trans-(1R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[propan-2-yl-[[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclobutyl]methyl]amino]methyl]cyclopentane-1,2-diol?
The canonical SMILES for trans-(1R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[propan-2-yl-[[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclobutyl]methyl]amino]methyl]cyclopentane-1,2-diol is CC(C)N(CC1CC(Cc2nc3ccc(C(F)(F)F)cc3[nH]2)C1)C[C@H]1CC(n2ccc3c(N)ncnc32)C(O)[C@@H]1O.
What is the InChIKey of trans-(1R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[propan-2-yl-[[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclobutyl]methyl]amino]methyl]cyclopentane-1,2-diol?
The InChIKey is NZNYTRAKEJQJNH-IHESJGDGSA-N. The full InChI is InChI=1S/C29H36F3N7O2/c1-15(2)38(13-18-10-23(26(41)25(18)40)39-6-5-20-27(33)34-14-35-28(20)39)12-17-7-16(8-17)9-24-36-21-4-3-19(29(30,31)32)11-22(21)37-24/h3-6,11,14-18,23,25-26,40-41H,7-10,12-13H2,1-2H3,(H,36,37)(H2,33,34,35)/t16?,17?,18-,23?,25-,26?/m1/s1.
What are the key properties of trans-(1R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[propan-2-yl-[[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclobutyl]methyl]amino]methyl]cyclopentane-1,2-diol?
trans-(1R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[propan-2-yl-[[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclobutyl]methyl]amino]methyl]cyclopentane-1,2-diol has a molecular weight of 571.65 g/mol, XLogP of 4.17, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[propan-2-yl-[[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclobutyl]methyl]amino]methyl]cyclopentane-1,2-diol is sourced from PubChem (CID 67776524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).