(3R,5R,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(3-cyclopropylimidazo[1,2-a]pyridin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol

C24H26N6O3 — CID 155158340

IUPAC(3R,5R,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(3-cyclopropylimidazo[1,2-a]pyridin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol
SMILESNc1ncnc2c1ccn2[C@@H]1C[C@@]2(CO[C@@H](c3ccn4c(C5CC5)cnc4c3)C2)[C@@H](O)[C@H]1O
InChIInChI=1S/C24H26N6O3/c25-22-15-4-6-30(23(15)28-12-27-22)16-8-24(21(32)20(16)31)9-18(33-11-24)14-3-5-29-17(13-1-2-13)10-26-19(29)7-14/h3-7,10,12-13,16,18,20-21,31-32H,1-2,8-9,11H2,(H2,25,27,28)/t16-,18-,20+,21+,24-/m1/s1
InChIKeyAFAFKSJLMFIQJU-PXEYVPBGSA-N
MW446.51 g/mol
LogP2.35
Rot. Bonds3

About (3R,5R,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(3-cyclopropylimidazo[1,2-a]pyridin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol

(3R,5R,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(3-cyclopropylimidazo[1,2-a]pyridin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol (PubChem CID 155158340) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is (3R,5R,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(3-cyclopropylimidazo[1,2-a]pyridin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol.

Molecular Properties

Compound Name(3R,5R,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(3-cyclopropylimidazo[1,2-a]pyridin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol
PubChem CID155158340
Molecular FormulaC24H26N6O3
Molecular Weight446.51 g/mol
Exact Mass446.21
IUPAC Name(3R,5R,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(3-cyclopropylimidazo[1,2-a]pyridin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol
SMILESNc1ncnc2c1ccn2[C@@H]1C[C@@]2(CO[C@@H](c3ccn4c(C5CC5)cnc4c3)C2)[C@@H](O)[C@H]1O
InChIInChI=1S/C24H26N6O3/c25-22-15-4-6-30(23(15)28-12-27-22)16-8-24(21(32)20(16)31)9-18(33-11-24)14-3-5-29-17(13-1-2-13)10-26-19(29)7-14/h3-7,10,12-13,16,18,20-21,31-32H,1-2,8-9,11H2,(H2,25,27,28)/t16-,18-,20+,21+,24-/m1/s1
InChIKeyAFAFKSJLMFIQJU-PXEYVPBGSA-N
XLogP2.35
TPSA123.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3R,5R,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(3-cyclopropylimidazo[1,2-a]pyridin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5R,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(3-cyclopropylimidazo[1,2-a]pyridin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol?
The IUPAC name of (3R,5R,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(3-cyclopropylimidazo[1,2-a]pyridin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol (CID 155158340) is (3R,5R,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(3-cyclopropylimidazo[1,2-a]pyridin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol.
What is the SMILES notation for (3R,5R,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(3-cyclopropylimidazo[1,2-a]pyridin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol?
The canonical SMILES for (3R,5R,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(3-cyclopropylimidazo[1,2-a]pyridin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol is Nc1ncnc2c1ccn2[C@@H]1C[C@@]2(CO[C@@H](c3ccn4c(C5CC5)cnc4c3)C2)[C@@H](O)[C@H]1O.
What is the InChIKey of (3R,5R,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(3-cyclopropylimidazo[1,2-a]pyridin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol?
The InChIKey is AFAFKSJLMFIQJU-PXEYVPBGSA-N. The full InChI is InChI=1S/C24H26N6O3/c25-22-15-4-6-30(23(15)28-12-27-22)16-8-24(21(32)20(16)31)9-18(33-11-24)14-3-5-29-17(13-1-2-13)10-26-19(29)7-14/h3-7,10,12-13,16,18,20-21,31-32H,1-2,8-9,11H2,(H2,25,27,28)/t16-,18-,20+,21+,24-/m1/s1.
What are the key properties of (3R,5R,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(3-cyclopropylimidazo[1,2-a]pyridin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol?
(3R,5R,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(3-cyclopropylimidazo[1,2-a]pyridin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol has a molecular weight of 446.51 g/mol, XLogP of 2.35, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(3-cyclopropylimidazo[1,2-a]pyridin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol is sourced from PubChem (CID 155158340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).