(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

C20H17BrClN5O4 — CID 126637502

IUPAC(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
SMILESNc1ncnc2c1ccn2[C@@H]1O[C@H](COc2cc3ncc(Br)cc3cc2Cl)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H17BrClN5O4/c21-10-3-9-4-12(22)14(5-13(9)24-6-10)30-7-15-16(28)17(29)20(31-15)27-2-1-11-18(23)25-8-26-19(11)27/h1-6,8,15-17,20,28-29H,7H2,(H2,23,25,26)/t15-,16-,17-,20-/m1/s1
InChIKeyUPLSXYFYTLNVQA-WOCWXWTJSA-N
MW506.74 g/mol
LogP2.68
Rot. Bonds4

About (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

(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 (PubChem CID 126637502) has the molecular formula C20H17BrClN5O4 and a molecular weight of 506.74 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126637502
Molecular FormulaC20H17BrClN5O4
Molecular Weight506.74 g/mol
Exact Mass505.02
IUPAC Name(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
SMILESNc1ncnc2c1ccn2[C@@H]1O[C@H](COc2cc3ncc(Br)cc3cc2Cl)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H17BrClN5O4/c21-10-3-9-4-12(22)14(5-13(9)24-6-10)30-7-15-16(28)17(29)20(31-15)27-2-1-11-18(23)25-8-26-19(11)27/h1-6,8,15-17,20,28-29H,7H2,(H2,23,25,26)/t15-,16-,17-,20-/m1/s1
InChIKeyUPLSXYFYTLNVQA-WOCWXWTJSA-N
XLogP2.68
TPSA128.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.74
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(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,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-bromo-6-(trifluoromethyl)quinolin-7-yl]oxymethyl]oxolane-3,4-diol
CID 126637515
(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,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,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)-2-[(2-aminoquinolin-7-yl)oxymethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 157467125
(2S,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol
CID 164584842
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
(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,6S,7R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-fluoro-2-(hydroxymethyl)oxepane-3,4,5-triol
CID 58940152

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Nc1ncnc2c1ccn2[C@@H]1O[C@H](COc2cc3ncc(Br)cc3cc2Cl)[C@@H](O)[C@H]1O.
What is the InChIKey of (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?
The InChIKey is UPLSXYFYTLNVQA-WOCWXWTJSA-N. The full InChI is InChI=1S/C20H17BrClN5O4/c21-10-3-9-4-12(22)14(5-13(9)24-6-10)30-7-15-16(28)17(29)20(31-15)27-2-1-11-18(23)25-8-26-19(11)27/h1-6,8,15-17,20,28-29H,7H2,(H2,23,25,26)/t15-,16-,17-,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 506.74 g/mol, XLogP of 2.68, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 126637502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).