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

C27H34F3N7O2 — CID 67775750

IUPAC(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[propan-2-yl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol
SMILESCC(C)N(CCCCc1nc2ccc(C(F)(F)F)cc2[nH]1)C[C@H]1C[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C27H34F3N7O2/c1-15(2)36(9-4-3-5-22-34-19-7-6-17(27(28,29)30)12-20(19)35-22)13-16-11-21(24(39)23(16)38)37-10-8-18-25(31)32-14-33-26(18)37/h6-8,10,12,14-16,21,23-24,38-39H,3-5,9,11,13H2,1-2H3,(H,34,35)(H2,31,32,33)/t16-,21-,23-,24+/m1/s1
InChIKeyMLHBCHNGQQYYGG-LNDODUDPSA-N
MW545.61 g/mol
LogP3.92
Rot. Bonds9

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

(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[propan-2-yl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol (PubChem CID 67775750) has the molecular formula C27H34F3N7O2 and a molecular weight of 545.61 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[propan-2-yl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]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-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol
PubChem CID67775750
Molecular FormulaC27H34F3N7O2
Molecular Weight545.61 g/mol
Exact Mass545.27
IUPAC Name(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[propan-2-yl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol
SMILESCC(C)N(CCCCc1nc2ccc(C(F)(F)F)cc2[nH]1)C[C@H]1C[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C27H34F3N7O2/c1-15(2)36(9-4-3-5-22-34-19-7-6-17(27(28,29)30)12-20(19)35-22)13-16-11-21(24(39)23(16)38)37-10-8-18-25(31)32-14-33-26(18)37/h6-8,10,12,14-16,21,23-24,38-39H,3-5,9,11,13H2,1-2H3,(H,34,35)(H2,31,32,33)/t16-,21-,23-,24+/m1/s1
InChIKeyMLHBCHNGQQYYGG-LNDODUDPSA-N
XLogP3.92
TPSA129.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.61
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[propan-2-yl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]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-[[propan-2-yl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]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-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol (CID 67775750) is (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[propan-2-yl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]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-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]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-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol is CC(C)N(CCCCc1nc2ccc(C(F)(F)F)cc2[nH]1)C[C@H]1C[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[propan-2-yl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol?
The InChIKey is MLHBCHNGQQYYGG-LNDODUDPSA-N. The full InChI is InChI=1S/C27H34F3N7O2/c1-15(2)36(9-4-3-5-22-34-19-7-6-17(27(28,29)30)12-20(19)35-22)13-16-11-21(24(39)23(16)38)37-10-8-18-25(31)32-14-33-26(18)37/h6-8,10,12,14-16,21,23-24,38-39H,3-5,9,11,13H2,1-2H3,(H,34,35)(H2,31,32,33)/t16-,21-,23-,24+/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-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[propan-2-yl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol has a molecular weight of 545.61 g/mol, XLogP of 3.92, 9 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-[[propan-2-yl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol is sourced from PubChem (CID 67775750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).