(2R,3S,4R,5R)-2-[(2-aminoquinolin-7-yl)oxymethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

C22H23N5O4 — CID 157467125

IUPAC(2R,3S,4R,5R)-2-[(2-aminoquinolin-7-yl)oxymethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESCCc1ncnc2c1ccn2[C@@H]1O[C@H](COc2ccc3ccc(N)nc3c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H23N5O4/c1-2-15-14-7-8-27(21(14)25-11-24-15)22-20(29)19(28)17(31-22)10-30-13-5-3-12-4-6-18(23)26-16(12)9-13/h3-9,11,17,19-20,22,28-29H,2,10H2,1H3,(H2,23,26)/t17-,19-,20-,22-/m1/s1
InChIKeyBUPOCIYFYWXYFJ-JWUVWSEFSA-N
MW421.46 g/mol
LogP1.82
Rot. Bonds5

About (2R,3S,4R,5R)-2-[(2-aminoquinolin-7-yl)oxymethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

(2R,3S,4R,5R)-2-[(2-aminoquinolin-7-yl)oxymethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (PubChem CID 157467125) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-[(2-aminoquinolin-7-yl)oxymethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-[(2-aminoquinolin-7-yl)oxymethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
PubChem CID157467125
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC Name(2R,3S,4R,5R)-2-[(2-aminoquinolin-7-yl)oxymethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESCCc1ncnc2c1ccn2[C@@H]1O[C@H](COc2ccc3ccc(N)nc3c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H23N5O4/c1-2-15-14-7-8-27(21(14)25-11-24-15)22-20(29)19(28)17(31-22)10-30-13-5-3-12-4-6-18(23)26-16(12)9-13/h3-9,11,17,19-20,22,28-29H,2,10H2,1H3,(H2,23,26)/t17-,19-,20-,22-/m1/s1
InChIKeyBUPOCIYFYWXYFJ-JWUVWSEFSA-N
XLogP1.82
TPSA128.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R,3S,4R,5R)-2-[(2-aminoquinolin-7-yl)oxymethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol with MolForge

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Related Compounds

(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,4R,5R)-2-[(2-aminoquinolin-7-yl)oxymethyl]-5-[4-(2-phenylethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 166628120
(2R,3R,4S,5R)-2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(2-aminoquinolin-7-yl)oxymethyl]oxolane-3,4-diol
CID 166627257
7-[[(3aR,4R,6R,6aR)-4-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-bromoquinolin-2-amine
CID 161099115
(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,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-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-[[2-(cyclopropylmethylamino)quinolin-7-yl]oxymethyl]oxolane-3,4-diol
CID 126637880
(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,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,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(2-aminoquinolin-7-yl)oxymethyl]-3-ethenyloxolane-3,4-diol
CID 137479699
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
7-[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethynyloxolan-2-yl]methoxy]quinolin-2-amine
CID 137490903

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-[(2-aminoquinolin-7-yl)oxymethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The IUPAC name of (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) is (2R,3S,4R,5R)-2-[(2-aminoquinolin-7-yl)oxymethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-[(2-aminoquinolin-7-yl)oxymethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-[(2-aminoquinolin-7-yl)oxymethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is CCc1ncnc2c1ccn2[C@@H]1O[C@H](COc2ccc3ccc(N)nc3c2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-[(2-aminoquinolin-7-yl)oxymethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The InChIKey is BUPOCIYFYWXYFJ-JWUVWSEFSA-N. The full InChI is InChI=1S/C22H23N5O4/c1-2-15-14-7-8-27(21(14)25-11-24-15)22-20(29)19(28)17(31-22)10-30-13-5-3-12-4-6-18(23)26-16(12)9-13/h3-9,11,17,19-20,22,28-29H,2,10H2,1H3,(H2,23,26)/t17-,19-,20-,22-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-[(2-aminoquinolin-7-yl)oxymethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
(2R,3S,4R,5R)-2-[(2-aminoquinolin-7-yl)oxymethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol has a molecular weight of 421.46 g/mol, XLogP of 1.82, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-[(2-aminoquinolin-7-yl)oxymethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is sourced from PubChem (CID 157467125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).