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

C23H22ClFN6O2 — CID 155668010

IUPAC(1R,2R,3S,4R,5S)-1-[2-(2-amino-3-chloro-6-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.1.0]hexane-2,3-diol
SMILESNc1nc2cc(CC[C@@]34C[C@@H]3[C@@H](n3ccc5c(N)ncnc53)[C@H](O)[C@@H]4O)c(F)cc2cc1Cl
InChIInChI=1S/C23H22ClFN6O2/c24-14-5-11-6-15(25)10(7-16(11)30-21(14)27)1-3-23-8-13(23)17(18(32)19(23)33)31-4-2-12-20(26)28-9-29-22(12)31/h2,4-7,9,13,17-19,32-33H,1,3,8H2,(H2,27,30)(H2,26,28,29)/t13-,17-,18+,19+,23-/m1/s1
InChIKeyHWOWUYUYQPPRNL-XNNBUEOLSA-N
MW468.92 g/mol
LogP2.85
Rot. Bonds4

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

(1R,2R,3S,4R,5S)-1-[2-(2-amino-3-chloro-6-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.1.0]hexane-2,3-diol (PubChem CID 155668010) has the molecular formula C23H22ClFN6O2 and a molecular weight of 468.92 g/mol. Its IUPAC name is (1R,2R,3S,4R,5S)-1-[2-(2-amino-3-chloro-6-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.1.0]hexane-2,3-diol.

Molecular Properties

Compound Name(1R,2R,3S,4R,5S)-1-[2-(2-amino-3-chloro-6-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.1.0]hexane-2,3-diol
PubChem CID155668010
Molecular FormulaC23H22ClFN6O2
Molecular Weight468.92 g/mol
Exact Mass468.15
IUPAC Name(1R,2R,3S,4R,5S)-1-[2-(2-amino-3-chloro-6-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.1.0]hexane-2,3-diol
SMILESNc1nc2cc(CC[C@@]34C[C@@H]3[C@@H](n3ccc5c(N)ncnc53)[C@H](O)[C@@H]4O)c(F)cc2cc1Cl
InChIInChI=1S/C23H22ClFN6O2/c24-14-5-11-6-15(25)10(7-16(11)30-21(14)27)1-3-23-8-13(23)17(18(32)19(23)33)31-4-2-12-20(26)28-9-29-22(12)31/h2,4-7,9,13,17-19,32-33H,1,3,8H2,(H2,27,30)(H2,26,28,29)/t13-,17-,18+,19+,23-/m1/s1
InChIKeyHWOWUYUYQPPRNL-XNNBUEOLSA-N
XLogP2.85
TPSA136.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.92
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (1R,2R,3S,4R,5S)-1-[2-(2-amino-3-chloro-6-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)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,5S)-1-[2-(2-amino-3-chloro-6-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.1.0]hexane-2,3-diol?
The IUPAC name of (1R,2R,3S,4R,5S)-1-[2-(2-amino-3-chloro-6-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.1.0]hexane-2,3-diol (CID 155668010) is (1R,2R,3S,4R,5S)-1-[2-(2-amino-3-chloro-6-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.1.0]hexane-2,3-diol.
What is the SMILES notation for (1R,2R,3S,4R,5S)-1-[2-(2-amino-3-chloro-6-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.1.0]hexane-2,3-diol?
The canonical SMILES for (1R,2R,3S,4R,5S)-1-[2-(2-amino-3-chloro-6-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.1.0]hexane-2,3-diol is Nc1nc2cc(CC[C@@]34C[C@@H]3[C@@H](n3ccc5c(N)ncnc53)[C@H](O)[C@@H]4O)c(F)cc2cc1Cl.
What is the InChIKey of (1R,2R,3S,4R,5S)-1-[2-(2-amino-3-chloro-6-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.1.0]hexane-2,3-diol?
The InChIKey is HWOWUYUYQPPRNL-XNNBUEOLSA-N. The full InChI is InChI=1S/C23H22ClFN6O2/c24-14-5-11-6-15(25)10(7-16(11)30-21(14)27)1-3-23-8-13(23)17(18(32)19(23)33)31-4-2-12-20(26)28-9-29-22(12)31/h2,4-7,9,13,17-19,32-33H,1,3,8H2,(H2,27,30)(H2,26,28,29)/t13-,17-,18+,19+,23-/m1/s1.
What are the key properties of (1R,2R,3S,4R,5S)-1-[2-(2-amino-3-chloro-6-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.1.0]hexane-2,3-diol?
(1R,2R,3S,4R,5S)-1-[2-(2-amino-3-chloro-6-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.1.0]hexane-2,3-diol has a molecular weight of 468.92 g/mol, XLogP of 2.85, 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,5S)-1-[2-(2-amino-3-chloro-6-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.1.0]hexane-2,3-diol is sourced from PubChem (CID 155668010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).