(1R,2R,4S,5R)-4-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-methylidenebicyclo[2.1.1]hexane-1,5-diol

C24H22ClFN6O2 — CID 138748418

IUPAC(1R,2R,4S,5R)-4-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-methylidenebicyclo[2.1.1]hexane-1,5-diol
SMILESC=C1[C@]2(CCc3cc(F)c4cc(Cl)c(N)nc4c3)C[C@@H](n3ccc4c(N)ncnc43)[C@@]1(O)[C@@H]2O
InChIInChI=1S/C24H22ClFN6O2/c1-11-23(4-2-12-6-16(26)14-8-15(25)20(28)31-17(14)7-12)9-18(24(11,34)22(23)33)32-5-3-13-19(27)29-10-30-21(13)32/h3,5-8,10,18,22,33-34H,1-2,4,9H2,(H2,28,31)(H2,27,29,30)/t18-,22-,23+,24-/m1/s1
InChIKeyXDOMQVXSBKRHOU-LZQXYRQZSA-N
MW480.93 g/mol
LogP3.16
Rot. Bonds4

About (1R,2R,4S,5R)-4-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-methylidenebicyclo[2.1.1]hexane-1,5-diol

(1R,2R,4S,5R)-4-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-methylidenebicyclo[2.1.1]hexane-1,5-diol (PubChem CID 138748418) has the molecular formula C24H22ClFN6O2 and a molecular weight of 480.93 g/mol. Its IUPAC name is (1R,2R,4S,5R)-4-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-methylidenebicyclo[2.1.1]hexane-1,5-diol.

Molecular Properties

Compound Name(1R,2R,4S,5R)-4-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-methylidenebicyclo[2.1.1]hexane-1,5-diol
PubChem CID138748418
Molecular FormulaC24H22ClFN6O2
Molecular Weight480.93 g/mol
Exact Mass480.15
IUPAC Name(1R,2R,4S,5R)-4-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-methylidenebicyclo[2.1.1]hexane-1,5-diol
SMILESC=C1[C@]2(CCc3cc(F)c4cc(Cl)c(N)nc4c3)C[C@@H](n3ccc4c(N)ncnc43)[C@@]1(O)[C@@H]2O
InChIInChI=1S/C24H22ClFN6O2/c1-11-23(4-2-12-6-16(26)14-8-15(25)20(28)31-17(14)7-12)9-18(24(11,34)22(23)33)32-5-3-13-19(27)29-10-30-21(13)32/h3,5-8,10,18,22,33-34H,1-2,4,9H2,(H2,28,31)(H2,27,29,30)/t18-,22-,23+,24-/m1/s1
InChIKeyXDOMQVXSBKRHOU-LZQXYRQZSA-N
XLogP3.16
TPSA136.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.93
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2R,4S,5R)-4-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-methylidenebicyclo[2.1.1]hexane-1,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5R)-4-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-methylidenebicyclo[2.1.1]hexane-1,5-diol?
The IUPAC name of (1R,2R,4S,5R)-4-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-methylidenebicyclo[2.1.1]hexane-1,5-diol (CID 138748418) is (1R,2R,4S,5R)-4-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-methylidenebicyclo[2.1.1]hexane-1,5-diol.
What is the SMILES notation for (1R,2R,4S,5R)-4-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-methylidenebicyclo[2.1.1]hexane-1,5-diol?
The canonical SMILES for (1R,2R,4S,5R)-4-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-methylidenebicyclo[2.1.1]hexane-1,5-diol is C=C1[C@]2(CCc3cc(F)c4cc(Cl)c(N)nc4c3)C[C@@H](n3ccc4c(N)ncnc43)[C@@]1(O)[C@@H]2O.
What is the InChIKey of (1R,2R,4S,5R)-4-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-methylidenebicyclo[2.1.1]hexane-1,5-diol?
The InChIKey is XDOMQVXSBKRHOU-LZQXYRQZSA-N. The full InChI is InChI=1S/C24H22ClFN6O2/c1-11-23(4-2-12-6-16(26)14-8-15(25)20(28)31-17(14)7-12)9-18(24(11,34)22(23)33)32-5-3-13-19(27)29-10-30-21(13)32/h3,5-8,10,18,22,33-34H,1-2,4,9H2,(H2,28,31)(H2,27,29,30)/t18-,22-,23+,24-/m1/s1.
What are the key properties of (1R,2R,4S,5R)-4-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-methylidenebicyclo[2.1.1]hexane-1,5-diol?
(1R,2R,4S,5R)-4-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-methylidenebicyclo[2.1.1]hexane-1,5-diol has a molecular weight of 480.93 g/mol, XLogP of 3.16, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5R)-4-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-methylidenebicyclo[2.1.1]hexane-1,5-diol is sourced from PubChem (CID 138748418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).