(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

C22H27N5O2 — CID 167119054

IUPAC(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
SMILESNc1ncnc2c1ccn2[C@@H]1C[C@@]2(CN[C@@H](CCc3ccccc3)C2)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H27N5O2/c23-20-16-8-9-27(21(16)26-13-25-20)17-11-22(19(29)18(17)28)10-15(24-12-22)7-6-14-4-2-1-3-5-14/h1-5,8-9,13,15,17-19,24,28-29H,6-7,10-12H2,(H2,23,25,26)/t15-,17+,18-,19-,22-/m0/s1
InChIKeyWOOLJDJQTWSURF-XGOKJXSNSA-N
MW393.49 g/mol
LogP1.66
Rot. Bonds4

About (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

(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 (PubChem CID 167119054) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167119054
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name(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
SMILESNc1ncnc2c1ccn2[C@@H]1C[C@@]2(CN[C@@H](CCc3ccccc3)C2)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H27N5O2/c23-20-16-8-9-27(21(16)26-13-25-20)17-11-22(19(29)18(17)28)10-15(24-12-22)7-6-14-4-2-1-3-5-14/h1-5,8-9,13,15,17-19,24,28-29H,6-7,10-12H2,(H2,23,25,26)/t15-,17+,18-,19-,22-/m0/s1
InChIKeyWOOLJDJQTWSURF-XGOKJXSNSA-N
XLogP1.66
TPSA109.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 51.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(8R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-benzyl-2-azaspiro[4.4]nonane-8,9-diol
CID 167119094
(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
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
(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
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
(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-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-azaspiro[4.4]nonane-8,9-diol
CID 155158394
(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
(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(2-quinoxalin-6-ylethyl)cyclopentane-1,2-diol
CID 166635108
(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
(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]cyclopentane-1,2-diol
CID 139449453
(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(4-pyridin-2-ylbutyl)cyclopentane-1,2-diol
CID 139449593

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Nc1ncnc2c1ccn2[C@@H]1C[C@@]2(CN[C@@H](CCc3ccccc3)C2)[C@@H](O)[C@H]1O.
What is the InChIKey of (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?
The InChIKey is WOOLJDJQTWSURF-XGOKJXSNSA-N. The full InChI is InChI=1S/C22H27N5O2/c23-20-16-8-9-27(21(16)26-13-25-20)17-11-22(19(29)18(17)28)10-15(24-12-22)7-6-14-4-2-1-3-5-14/h1-5,8-9,13,15,17-19,24,28-29H,6-7,10-12H2,(H2,23,25,26)/t15-,17+,18-,19-,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 393.49 g/mol, XLogP of 1.66, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167119054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).