(8R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-benzyl-2-azaspiro[4.4]nonane-8,9-diol

C21H25N5O2 — CID 167119094

IUPAC(8R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-benzyl-2-azaspiro[4.4]nonane-8,9-diol
SMILESNc1ncnc2c1ccn2C1CC2(CNC(Cc3ccccc3)C2)C(O)[C@@H]1O
InChIInChI=1S/C21H25N5O2/c22-19-15-6-7-26(20(15)25-12-24-19)16-10-21(18(28)17(16)27)9-14(23-11-21)8-13-4-2-1-3-5-13/h1-7,12,14,16-18,23,27-28H,8-11H2,(H2,22,24,25)/t14?,16?,17-,18?,21?/m1/s1
InChIKeyCPHNWUNLMVQSPW-MISWRVKBSA-N
MW379.46 g/mol
LogP1.27
Rot. Bonds3

About (8R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-benzyl-2-azaspiro[4.4]nonane-8,9-diol

(8R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-benzyl-2-azaspiro[4.4]nonane-8,9-diol (PubChem CID 167119094) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is (8R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-benzyl-2-azaspiro[4.4]nonane-8,9-diol.

Molecular Properties

Compound Name(8R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-benzyl-2-azaspiro[4.4]nonane-8,9-diol
PubChem CID167119094
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name(8R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-benzyl-2-azaspiro[4.4]nonane-8,9-diol
SMILESNc1ncnc2c1ccn2C1CC2(CNC(Cc3ccccc3)C2)C(O)[C@@H]1O
InChIInChI=1S/C21H25N5O2/c22-19-15-6-7-26(20(15)25-12-24-19)16-10-21(18(28)17(16)27)9-14(23-11-21)8-13-4-2-1-3-5-13/h1-7,12,14,16-18,23,27-28H,8-11H2,(H2,22,24,25)/t14?,16?,17-,18?,21?/m1/s1
InChIKeyCPHNWUNLMVQSPW-MISWRVKBSA-N
XLogP1.27
TPSA109.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (8R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-benzyl-2-azaspiro[4.4]nonane-8,9-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,5S,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-phenylethyl)-2-azaspiro[4.4]nonane-8,9-diol
CID 167119054
(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
3-[(3-bromo-2-chloroquinolin-7-yl)methyl]-7-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-azaspiro[4.4]nonane-8,9-diol
CID 155158394
7-[(3R,5S,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-8,9-dihydroxy-2-azaspiro[4.4]nonan-3-yl]-3-bromo-1H-quinolin-2-one
CID 155158933
(2R,3S,4R,5S,8S)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-azaspiro[4.5]decane-3,4-diol
CID 155159366
(3R,5R,7R,8S,9R)-3-(6-amino-3-pyridinyl)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol
CID 155158336
3-[(3-bromo-2-chloroquinolin-7-yl)methyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-azaspiro[4.4]nonane-8,9-diol;bis(8-[(3-bromo-2-chloroquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-1-oxa-7-azaspiro[4.4]nonane-3,4-diol)
CID 165001211
7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-imidazo[1,2-a]pyridin-7-ylethyl)-2-oxaspiro[4.4]nonane-8,9-diol
CID 155159064
(3S,5S,7R,8S,9R)-3-(2-aminoquinolin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-azaspiro[4.4]nonane-8,9-diol
CID 155159361
(6R,7S,8R)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(1,3-benzothiazol-5-yloxy)spiro[3.4]octane-7,8-diol
CID 162495217
(2R,3S,4R,5S,8S)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)spiro[4.4]nonane-3,4-diol
CID 155158366
(2R,3S,4R,5S,8R)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7-oxaspiro[4.5]decane-3,4-diol;(2R,3S,4R,5S,8S)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7-oxaspiro[4.5]decane-3,4-diol;methane;(3S,5S,7R,8S,9R)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-phenyl-2-azaspiro[4.4]nonane-8,9-diol
CID 165060929

Frequently Asked Questions

What is the IUPAC name of (8R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-benzyl-2-azaspiro[4.4]nonane-8,9-diol?
The IUPAC name of (8R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-benzyl-2-azaspiro[4.4]nonane-8,9-diol (CID 167119094) is (8R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-benzyl-2-azaspiro[4.4]nonane-8,9-diol.
What is the SMILES notation for (8R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-benzyl-2-azaspiro[4.4]nonane-8,9-diol?
The canonical SMILES for (8R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-benzyl-2-azaspiro[4.4]nonane-8,9-diol is Nc1ncnc2c1ccn2C1CC2(CNC(Cc3ccccc3)C2)C(O)[C@@H]1O.
What is the InChIKey of (8R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-benzyl-2-azaspiro[4.4]nonane-8,9-diol?
The InChIKey is CPHNWUNLMVQSPW-MISWRVKBSA-N. The full InChI is InChI=1S/C21H25N5O2/c22-19-15-6-7-26(20(15)25-12-24-19)16-10-21(18(28)17(16)27)9-14(23-11-21)8-13-4-2-1-3-5-13/h1-7,12,14,16-18,23,27-28H,8-11H2,(H2,22,24,25)/t14?,16?,17-,18?,21?/m1/s1.
What are the key properties of (8R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-benzyl-2-azaspiro[4.4]nonane-8,9-diol?
(8R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-benzyl-2-azaspiro[4.4]nonane-8,9-diol has a molecular weight of 379.46 g/mol, XLogP of 1.27, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-benzyl-2-azaspiro[4.4]nonane-8,9-diol is sourced from PubChem (CID 167119094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).