(2R,3S,4R,5S,8R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-8-phenyl-7-azaspiro[4.5]decane-3,4-diol

C21H25N5O2 — CID 155159365

IUPAC(2R,3S,4R,5S,8R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-8-phenyl-7-azaspiro[4.5]decane-3,4-diol
SMILESNc1ncnc2c1ccn2[C@@H]1C[C@]2(CC[C@H](c3ccccc3)NC2)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H25N5O2/c22-19-14-7-9-26(20(14)25-12-24-19)16-10-21(18(28)17(16)27)8-6-15(23-11-21)13-4-2-1-3-5-13/h1-5,7,9,12,15-18,23,27-28H,6,8,10-11H2,(H2,22,24,25)/t15-,16-,17+,18+,21+/m1/s1
InChIKeyJBBGBFPCOQLNOG-QKIGPUQLSA-N
MW379.46 g/mol
LogP1.79
Rot. Bonds2

About (2R,3S,4R,5S,8R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-8-phenyl-7-azaspiro[4.5]decane-3,4-diol

(2R,3S,4R,5S,8R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-8-phenyl-7-azaspiro[4.5]decane-3,4-diol (PubChem CID 155159365) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is (2R,3S,4R,5S,8R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-8-phenyl-7-azaspiro[4.5]decane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5S,8R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-8-phenyl-7-azaspiro[4.5]decane-3,4-diol
PubChem CID155159365
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name(2R,3S,4R,5S,8R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-8-phenyl-7-azaspiro[4.5]decane-3,4-diol
SMILESNc1ncnc2c1ccn2[C@@H]1C[C@]2(CC[C@H](c3ccccc3)NC2)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H25N5O2/c22-19-14-7-9-26(20(14)25-12-24-19)16-10-21(18(28)17(16)27)8-6-15(23-11-21)13-4-2-1-3-5-13/h1-5,7,9,12,15-18,23,27-28H,6,8,10-11H2,(H2,22,24,25)/t15-,16-,17+,18+,21+/m1/s1
InChIKeyJBBGBFPCOQLNOG-QKIGPUQLSA-N
XLogP1.79
TPSA109.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2R,3S,4R,5S,8R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-8-phenyl-7-azaspiro[4.5]decane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S,8R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-8-phenyl-7-azaspiro[4.5]decane-3,4-diol?
The IUPAC name of (2R,3S,4R,5S,8R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-8-phenyl-7-azaspiro[4.5]decane-3,4-diol (CID 155159365) is (2R,3S,4R,5S,8R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-8-phenyl-7-azaspiro[4.5]decane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5S,8R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-8-phenyl-7-azaspiro[4.5]decane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5S,8R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-8-phenyl-7-azaspiro[4.5]decane-3,4-diol is Nc1ncnc2c1ccn2[C@@H]1C[C@]2(CC[C@H](c3ccccc3)NC2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4R,5S,8R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-8-phenyl-7-azaspiro[4.5]decane-3,4-diol?
The InChIKey is JBBGBFPCOQLNOG-QKIGPUQLSA-N. The full InChI is InChI=1S/C21H25N5O2/c22-19-14-7-9-26(20(14)25-12-24-19)16-10-21(18(28)17(16)27)8-6-15(23-11-21)13-4-2-1-3-5-13/h1-5,7,9,12,15-18,23,27-28H,6,8,10-11H2,(H2,22,24,25)/t15-,16-,17+,18+,21+/m1/s1.
What are the key properties of (2R,3S,4R,5S,8R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-8-phenyl-7-azaspiro[4.5]decane-3,4-diol?
(2R,3S,4R,5S,8R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-8-phenyl-7-azaspiro[4.5]decane-3,4-diol has a molecular weight of 379.46 g/mol, XLogP of 1.79, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S,8R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-8-phenyl-7-azaspiro[4.5]decane-3,4-diol is sourced from PubChem (CID 155159365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).