7-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dihydroquinoline-2-carbonitrile

C21H20N6O4 — CID 166776411

IUPAC7-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dihydroquinoline-2-carbonitrile
SMILESN#CC1=Nc2cc(OC[C@H]3O[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2CC1
InChIInChI=1S/C21H20N6O4/c22-8-12-3-1-11-2-4-13(7-15(11)26-12)30-9-16-17(28)18(29)21(31-16)27-6-5-14-19(23)24-10-25-20(14)27/h2,4-7,10,16-18,21,28-29H,1,3,9H2,(H2,23,24,25)/t16-,17-,18-,21-/m1/s1
InChIKeyYZSQBGGXNKVASK-NEYJZJCJSA-N
MW420.43 g/mol
LogP1.25
Rot. Bonds4

About 7-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dihydroquinoline-2-carbonitrile

7-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dihydroquinoline-2-carbonitrile (PubChem CID 166776411) has the molecular formula C21H20N6O4 and a molecular weight of 420.43 g/mol. Its IUPAC name is 7-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dihydroquinoline-2-carbonitrile.

Molecular Properties

Compound Name7-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dihydroquinoline-2-carbonitrile
PubChem CID166776411
Molecular FormulaC21H20N6O4
Molecular Weight420.43 g/mol
Exact Mass420.15
IUPAC Name7-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dihydroquinoline-2-carbonitrile
SMILESN#CC1=Nc2cc(OC[C@H]3O[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2CC1
InChIInChI=1S/C21H20N6O4/c22-8-12-3-1-11-2-4-13(7-15(11)26-12)30-9-16-17(28)18(29)21(31-16)27-6-5-14-19(23)24-10-25-20(14)27/h2,4-7,10,16-18,21,28-29H,1,3,9H2,(H2,23,24,25)/t16-,17-,18-,21-/m1/s1
InChIKeyYZSQBGGXNKVASK-NEYJZJCJSA-N
XLogP1.25
TPSA151.80 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 7-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dihydroquinoline-2-carbonitrile with MolForge

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Related Compounds

(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(isoquinolin-7-yloxymethyl)oxolane-3,4-diol
CID 140901704
(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(3-chloroquinolin-7-yl)oxymethyl]oxolane-3,4-diol
CID 126637531
(2R,3R,4R,5S,6S,7R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-(hydroxymethyl)oxepane-3,4,5,6-tetrol
CID 71171797
7-[(3aR,4R,6R,6aR)-6-[(3-cyclopropylquinolin-7-yl)oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(3-cyclopropylquinolin-7-yl)oxymethyl]oxolane-3,4-diol
CID 160948930
(2R,3S,4R,5R)-2-[(2-aminoquinolin-7-yl)oxymethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 157467125
(2R,3R,4R,5S)-5-[(2-amino-3-fluoroquinolin-7-yl)oxymethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-3-ol
CID 155185658
(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(3,6-dichloroquinolin-7-yl)oxymethyl]oxolane-3,4-diol
CID 126638583
(2R,3S,4R,5R)-2-[(2-aminoquinolin-7-yl)oxymethyl]-5-[4-(dimethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 140901665
(2R,3S,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(3-ethylquinolin-7-yl)oxymethyl]-4-iodooxolan-3-ol
CID 126638605
(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(3-bromo-6-chloroquinolin-7-yl)oxymethyl]oxolane-3,4-diol
CID 126637502
2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 172806885
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 175676082

Frequently Asked Questions

What is the IUPAC name of 7-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dihydroquinoline-2-carbonitrile?
The IUPAC name of 7-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dihydroquinoline-2-carbonitrile (CID 166776411) is 7-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dihydroquinoline-2-carbonitrile.
What is the SMILES notation for 7-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dihydroquinoline-2-carbonitrile?
The canonical SMILES for 7-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dihydroquinoline-2-carbonitrile is N#CC1=Nc2cc(OC[C@H]3O[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2CC1.
What is the InChIKey of 7-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dihydroquinoline-2-carbonitrile?
The InChIKey is YZSQBGGXNKVASK-NEYJZJCJSA-N. The full InChI is InChI=1S/C21H20N6O4/c22-8-12-3-1-11-2-4-13(7-15(11)26-12)30-9-16-17(28)18(29)21(31-16)27-6-5-14-19(23)24-10-25-20(14)27/h2,4-7,10,16-18,21,28-29H,1,3,9H2,(H2,23,24,25)/t16-,17-,18-,21-/m1/s1.
What are the key properties of 7-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dihydroquinoline-2-carbonitrile?
7-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dihydroquinoline-2-carbonitrile has a molecular weight of 420.43 g/mol, XLogP of 1.25, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dihydroquinoline-2-carbonitrile is sourced from PubChem (CID 166776411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).