(1R,2R,3S,4R)-4-(4-amino-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-1-[2-(2-aminoquinolin-7-yl)ethyl]bicyclo[3.1.0]hexane-2,3-diol

C23H26N6O2 — CID 155185081

IUPAC(1R,2R,3S,4R)-4-(4-amino-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-1-[2-(2-aminoquinolin-7-yl)ethyl]bicyclo[3.1.0]hexane-2,3-diol
SMILESNc1ccc2ccc(CC[C@@]34CC3[C@@H](N3CCc5c(N)ncnc53)[C@H](O)[C@@H]4O)cc2n1
InChIInChI=1S/C23H26N6O2/c24-17-4-3-13-2-1-12(9-16(13)28-17)5-7-23-10-15(23)18(19(30)20(23)31)29-8-6-14-21(25)26-11-27-22(14)29/h1-4,9,11,15,18-20,30-31H,5-8,10H2,(H2,24,28)(H2,25,26,27)/t15?,18-,19+,20+,23-/m1/s1
InChIKeyWKGXQCUVOFFUMM-ZYDAXYGPSA-N
MW418.50 g/mol
LogP1.29
Rot. Bonds4

About (1R,2R,3S,4R)-4-(4-amino-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-1-[2-(2-aminoquinolin-7-yl)ethyl]bicyclo[3.1.0]hexane-2,3-diol

(1R,2R,3S,4R)-4-(4-amino-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-1-[2-(2-aminoquinolin-7-yl)ethyl]bicyclo[3.1.0]hexane-2,3-diol (PubChem CID 155185081) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is (1R,2R,3S,4R)-4-(4-amino-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-1-[2-(2-aminoquinolin-7-yl)ethyl]bicyclo[3.1.0]hexane-2,3-diol.

Molecular Properties

Compound Name(1R,2R,3S,4R)-4-(4-amino-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-1-[2-(2-aminoquinolin-7-yl)ethyl]bicyclo[3.1.0]hexane-2,3-diol
PubChem CID155185081
Molecular FormulaC23H26N6O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC Name(1R,2R,3S,4R)-4-(4-amino-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-1-[2-(2-aminoquinolin-7-yl)ethyl]bicyclo[3.1.0]hexane-2,3-diol
SMILESNc1ccc2ccc(CC[C@@]34CC3[C@@H](N3CCc5c(N)ncnc53)[C@H](O)[C@@H]4O)cc2n1
InChIInChI=1S/C23H26N6O2/c24-17-4-3-13-2-1-12(9-16(13)28-17)5-7-23-10-15(23)18(19(30)20(23)31)29-8-6-14-21(25)26-11-27-22(14)29/h1-4,9,11,15,18-20,30-31H,5-8,10H2,(H2,24,28)(H2,25,26,27)/t15?,18-,19+,20+,23-/m1/s1
InChIKeyWKGXQCUVOFFUMM-ZYDAXYGPSA-N
XLogP1.29
TPSA134.41 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (1R,2R,3S,4R)-4-(4-amino-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-1-[2-(2-aminoquinolin-7-yl)ethyl]bicyclo[3.1.0]hexane-2,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R)-4-(4-amino-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-1-[2-(2-aminoquinolin-7-yl)ethyl]bicyclo[3.1.0]hexane-2,3-diol?
The IUPAC name of (1R,2R,3S,4R)-4-(4-amino-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-1-[2-(2-aminoquinolin-7-yl)ethyl]bicyclo[3.1.0]hexane-2,3-diol (CID 155185081) is (1R,2R,3S,4R)-4-(4-amino-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-1-[2-(2-aminoquinolin-7-yl)ethyl]bicyclo[3.1.0]hexane-2,3-diol.
What is the SMILES notation for (1R,2R,3S,4R)-4-(4-amino-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-1-[2-(2-aminoquinolin-7-yl)ethyl]bicyclo[3.1.0]hexane-2,3-diol?
The canonical SMILES for (1R,2R,3S,4R)-4-(4-amino-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-1-[2-(2-aminoquinolin-7-yl)ethyl]bicyclo[3.1.0]hexane-2,3-diol is Nc1ccc2ccc(CC[C@@]34CC3[C@@H](N3CCc5c(N)ncnc53)[C@H](O)[C@@H]4O)cc2n1.
What is the InChIKey of (1R,2R,3S,4R)-4-(4-amino-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-1-[2-(2-aminoquinolin-7-yl)ethyl]bicyclo[3.1.0]hexane-2,3-diol?
The InChIKey is WKGXQCUVOFFUMM-ZYDAXYGPSA-N. The full InChI is InChI=1S/C23H26N6O2/c24-17-4-3-13-2-1-12(9-16(13)28-17)5-7-23-10-15(23)18(19(30)20(23)31)29-8-6-14-21(25)26-11-27-22(14)29/h1-4,9,11,15,18-20,30-31H,5-8,10H2,(H2,24,28)(H2,25,26,27)/t15?,18-,19+,20+,23-/m1/s1.
What are the key properties of (1R,2R,3S,4R)-4-(4-amino-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-1-[2-(2-aminoquinolin-7-yl)ethyl]bicyclo[3.1.0]hexane-2,3-diol?
(1R,2R,3S,4R)-4-(4-amino-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-1-[2-(2-aminoquinolin-7-yl)ethyl]bicyclo[3.1.0]hexane-2,3-diol has a molecular weight of 418.50 g/mol, XLogP of 1.29, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R)-4-(4-amino-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-1-[2-(2-aminoquinolin-7-yl)ethyl]bicyclo[3.1.0]hexane-2,3-diol is sourced from PubChem (CID 155185081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).