(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

C21H22N6O4 — CID 166627257

IUPAC(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
SMILESCc1cn([C@@H]2O[C@H](COc3ccc4ccc(N)nc4c3)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIInChI=1S/C21H22N6O4/c1-10-7-27(20-16(10)19(23)24-9-25-20)21-18(29)17(28)14(31-21)8-30-12-4-2-11-3-5-15(22)26-13(11)6-12/h2-7,9,14,17-18,21,28-29H,8H2,1H3,(H2,22,26)(H2,23,24,25)/t14-,17-,18-,21-/m1/s1
InChIKeyXLFSAXYAJVDYMR-HAXDFEGKSA-N
MW422.45 g/mol
LogP1.15
Rot. Bonds4

About (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

(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 (PubChem CID 166627257) has the molecular formula C21H22N6O4 and a molecular weight of 422.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166627257
Molecular FormulaC21H22N6O4
Molecular Weight422.45 g/mol
Exact Mass422.17
IUPAC Name(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
SMILESCc1cn([C@@H]2O[C@H](COc3ccc4ccc(N)nc4c3)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIInChI=1S/C21H22N6O4/c1-10-7-27(20-16(10)19(23)24-9-25-20)21-18(29)17(28)14(31-21)8-30-12-4-2-11-3-5-15(22)26-13(11)6-12/h2-7,9,14,17-18,21,28-29H,8H2,1H3,(H2,22,26)(H2,23,24,25)/t14-,17-,18-,21-/m1/s1
InChIKeyXLFSAXYAJVDYMR-HAXDFEGKSA-N
XLogP1.15
TPSA154.56 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Related Compounds

(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,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,3R,4S,5R)-2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(2-aminoquinolin-7-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-methylidyneazanium
CID 156730077
1-[4-amino-7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-[[2-(methylamino)quinolin-7-yl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]butan-1-one
CID 164570044
(2R,3R,4S,5R)-5-[4-amino-5-[(dimethylamino)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-[[2-(azetidin-1-yl)quinolin-7-yl]oxymethyl]-4-fluorooxolan-3-ol
CID 166634009
(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
5-methyl-7-[5-(quinolin-7-yloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 126637741
7-[[(5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methoxy]quinolin-2-amine
CID 166942521
(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)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[3-[(dimethylamino)methyl]phenoxy]methyl]-4-fluorooxolan-3-ol
CID 166636006
(2R,3R,4S,5R)-2-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[7-(methylamino)pyrido[2,3-d]pyrimidin-2-yl]oxymethyl]oxolane-3,4-diol
CID 166632717
(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(isoquinolin-7-yloxymethyl)oxolane-3,4-diol
CID 140901704

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cn([C@@H]2O[C@H](COc3ccc4ccc(N)nc4c3)[C@@H](O)[C@H]2O)c2ncnc(N)c12.
What is the InChIKey of (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?
The InChIKey is XLFSAXYAJVDYMR-HAXDFEGKSA-N. The full InChI is InChI=1S/C21H22N6O4/c1-10-7-27(20-16(10)19(23)24-9-25-20)21-18(29)17(28)14(31-21)8-30-12-4-2-11-3-5-15(22)26-13(11)6-12/h2-7,9,14,17-18,21,28-29H,8H2,1H3,(H2,22,26)(H2,23,24,25)/t14-,17-,18-,21-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 422.45 g/mol, XLogP of 1.15, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166627257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).