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

C22H23ClN6O3 — CID 155158335

IUPAC(3R,5R,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(8-chloro-3-methylimidazo[1,2-a]pyridin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol
SMILESCc1cnc2c(Cl)c([C@H]3C[C@@]4(CO3)C[C@@H](n3ccc5c(N)ncnc53)[C@H](O)[C@@H]4O)ccn12
InChIInChI=1S/C22H23ClN6O3/c1-11-8-25-21-16(23)12(2-4-28(11)21)15-7-22(9-32-15)6-14(17(30)18(22)31)29-5-3-13-19(24)26-10-27-20(13)29/h2-5,8,10,14-15,17-18,30-31H,6-7,9H2,1H3,(H2,24,26,27)/t14-,15-,17+,18+,22-/m1/s1
InChIKeyPJFCBYYARMVKGD-CNTHGFAHSA-N
MW454.92 g/mol
LogP2.44
Rot. Bonds2

About (3R,5R,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(8-chloro-3-methylimidazo[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-(8-chloro-3-methylimidazo[1,2-a]pyridin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol (PubChem CID 155158335) has the molecular formula C22H23ClN6O3 and a molecular weight of 454.92 g/mol. Its IUPAC name is (3R,5R,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(8-chloro-3-methylimidazo[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-(8-chloro-3-methylimidazo[1,2-a]pyridin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol
PubChem CID155158335
Molecular FormulaC22H23ClN6O3
Molecular Weight454.92 g/mol
Exact Mass454.15
IUPAC Name(3R,5R,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(8-chloro-3-methylimidazo[1,2-a]pyridin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol
SMILESCc1cnc2c(Cl)c([C@H]3C[C@@]4(CO3)C[C@@H](n3ccc5c(N)ncnc53)[C@H](O)[C@@H]4O)ccn12
InChIInChI=1S/C22H23ClN6O3/c1-11-8-25-21-16(23)12(2-4-28(11)21)15-7-22(9-32-15)6-14(17(30)18(22)31)29-5-3-13-19(24)26-10-27-20(13)29/h2-5,8,10,14-15,17-18,30-31H,6-7,9H2,1H3,(H2,24,26,27)/t14-,15-,17+,18+,22-/m1/s1
InChIKeyPJFCBYYARMVKGD-CNTHGFAHSA-N
XLogP2.44
TPSA123.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.92
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3R,5R,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(8-chloro-3-methylimidazo[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-(8-chloro-3-methylimidazo[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-(8-chloro-3-methylimidazo[1,2-a]pyridin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol (CID 155158335) is (3R,5R,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(8-chloro-3-methylimidazo[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-(8-chloro-3-methylimidazo[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-(8-chloro-3-methylimidazo[1,2-a]pyridin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol is Cc1cnc2c(Cl)c([C@H]3C[C@@]4(CO3)C[C@@H](n3ccc5c(N)ncnc53)[C@H](O)[C@@H]4O)ccn12.
What is the InChIKey of (3R,5R,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(8-chloro-3-methylimidazo[1,2-a]pyridin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol?
The InChIKey is PJFCBYYARMVKGD-CNTHGFAHSA-N. The full InChI is InChI=1S/C22H23ClN6O3/c1-11-8-25-21-16(23)12(2-4-28(11)21)15-7-22(9-32-15)6-14(17(30)18(22)31)29-5-3-13-19(24)26-10-27-20(13)29/h2-5,8,10,14-15,17-18,30-31H,6-7,9H2,1H3,(H2,24,26,27)/t14-,15-,17+,18+,22-/m1/s1.
What are the key properties of (3R,5R,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(8-chloro-3-methylimidazo[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-(8-chloro-3-methylimidazo[1,2-a]pyridin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol has a molecular weight of 454.92 g/mol, XLogP of 2.44, 2 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-(8-chloro-3-methylimidazo[1,2-a]pyridin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol is sourced from PubChem (CID 155158335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).