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

C27H32F3N7O2 — CID 67776384

IUPACtrans-(1R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[methyl-[[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclobutyl]methyl]amino]methyl]cyclopentane-1,2-diol
SMILESCN(CC1CC(Cc2nc3ccc(C(F)(F)F)cc3[nH]2)C1)C[C@H]1CC(n2ccc3c(N)ncnc32)C(O)[C@@H]1O
InChIInChI=1S/C27H32F3N7O2/c1-36(12-16-9-21(24(39)23(16)38)37-5-4-18-25(31)32-13-33-26(18)37)11-15-6-14(7-15)8-22-34-19-3-2-17(27(28,29)30)10-20(19)35-22/h2-5,10,13-16,21,23-24,38-39H,6-9,11-12H2,1H3,(H,34,35)(H2,31,32,33)/t14?,15?,16-,21?,23-,24?/m1/s1
InChIKeyVOQLHLSWFLNDSO-FVPHRMACSA-N
MW543.59 g/mol
LogP3.39
Rot. Bonds7

About trans-(1R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[methyl-[[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-[[methyl-[[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclobutyl]methyl]amino]methyl]cyclopentane-1,2-diol (PubChem CID 67776384) has the molecular formula C27H32F3N7O2 and a molecular weight of 543.59 g/mol. Its IUPAC name is trans-(1R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[methyl-[[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-[[methyl-[[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclobutyl]methyl]amino]methyl]cyclopentane-1,2-diol
PubChem CID67776384
Molecular FormulaC27H32F3N7O2
Molecular Weight543.59 g/mol
Exact Mass543.26
IUPAC Nametrans-(1R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[methyl-[[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclobutyl]methyl]amino]methyl]cyclopentane-1,2-diol
SMILESCN(CC1CC(Cc2nc3ccc(C(F)(F)F)cc3[nH]2)C1)C[C@H]1CC(n2ccc3c(N)ncnc32)C(O)[C@@H]1O
InChIInChI=1S/C27H32F3N7O2/c1-36(12-16-9-21(24(39)23(16)38)37-5-4-18-25(31)32-13-33-26(18)37)11-15-6-14(7-15)8-22-34-19-3-2-17(27(28,29)30)10-20(19)35-22/h2-5,10,13-16,21,23-24,38-39H,6-9,11-12H2,1H3,(H,34,35)(H2,31,32,33)/t14?,15?,16-,21?,23-,24?/m1/s1
InChIKeyVOQLHLSWFLNDSO-FVPHRMACSA-N
XLogP3.39
TPSA129.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.59
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[methyl-[[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-[[methyl-[[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclobutyl]methyl]amino]methyl]cyclopentane-1,2-diol (CID 67776384) is trans-(1R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[methyl-[[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-[[methyl-[[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-[[methyl-[[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclobutyl]methyl]amino]methyl]cyclopentane-1,2-diol is CN(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-[[methyl-[[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclobutyl]methyl]amino]methyl]cyclopentane-1,2-diol?
The InChIKey is VOQLHLSWFLNDSO-FVPHRMACSA-N. The full InChI is InChI=1S/C27H32F3N7O2/c1-36(12-16-9-21(24(39)23(16)38)37-5-4-18-25(31)32-13-33-26(18)37)11-15-6-14(7-15)8-22-34-19-3-2-17(27(28,29)30)10-20(19)35-22/h2-5,10,13-16,21,23-24,38-39H,6-9,11-12H2,1H3,(H,34,35)(H2,31,32,33)/t14?,15?,16-,21?,23-,24?/m1/s1.
What are the key properties of trans-(1R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[methyl-[[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-[[methyl-[[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclobutyl]methyl]amino]methyl]cyclopentane-1,2-diol has a molecular weight of 543.59 g/mol, XLogP of 3.39, 7 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-[[methyl-[[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclobutyl]methyl]amino]methyl]cyclopentane-1,2-diol is sourced from PubChem (CID 67776384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).