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

C22H21ClF2N6O2 — CID 155164903

IUPAC(1S,2S,3R,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-fluorocyclopentane-1,2-diol
SMILESNc1nc2cc(CC[C@@]3(F)C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc(F)c2cc1Cl
InChIInChI=1S/C22H21ClF2N6O2/c23-13-7-12-14(24)5-10(6-15(12)30-20(13)27)1-3-22(25)8-16(17(32)18(22)33)31-4-2-11-19(26)28-9-29-21(11)31/h2,4-7,9,16-18,32-33H,1,3,8H2,(H2,27,30)(H2,26,28,29)/t16-,17+,18+,22-/m1/s1
InChIKeyORFCEJDKJZUQRB-BZDHPDOMSA-N
MW474.90 g/mol
LogP2.94
Rot. Bonds4

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

(1S,2S,3R,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-fluorocyclopentane-1,2-diol (PubChem CID 155164903) has the molecular formula C22H21ClF2N6O2 and a molecular weight of 474.90 g/mol. Its IUPAC name is (1S,2S,3R,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-fluorocyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2S,3R,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-fluorocyclopentane-1,2-diol
PubChem CID155164903
Molecular FormulaC22H21ClF2N6O2
Molecular Weight474.90 g/mol
Exact Mass474.14
IUPAC Name(1S,2S,3R,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-fluorocyclopentane-1,2-diol
SMILESNc1nc2cc(CC[C@@]3(F)C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc(F)c2cc1Cl
InChIInChI=1S/C22H21ClF2N6O2/c23-13-7-12-14(24)5-10(6-15(12)30-20(13)27)1-3-22(25)8-16(17(32)18(22)33)31-4-2-11-19(26)28-9-29-21(11)31/h2,4-7,9,16-18,32-33H,1,3,8H2,(H2,27,30)(H2,26,28,29)/t16-,17+,18+,22-/m1/s1
InChIKeyORFCEJDKJZUQRB-BZDHPDOMSA-N
XLogP2.94
TPSA136.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.90
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-fluorocyclopentane-1,2-diol?
The IUPAC name of (1S,2S,3R,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-fluorocyclopentane-1,2-diol (CID 155164903) is (1S,2S,3R,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-fluorocyclopentane-1,2-diol.
What is the SMILES notation for (1S,2S,3R,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-fluorocyclopentane-1,2-diol?
The canonical SMILES for (1S,2S,3R,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-fluorocyclopentane-1,2-diol is Nc1nc2cc(CC[C@@]3(F)C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc(F)c2cc1Cl.
What is the InChIKey of (1S,2S,3R,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-fluorocyclopentane-1,2-diol?
The InChIKey is ORFCEJDKJZUQRB-BZDHPDOMSA-N. The full InChI is InChI=1S/C22H21ClF2N6O2/c23-13-7-12-14(24)5-10(6-15(12)30-20(13)27)1-3-22(25)8-16(17(32)18(22)33)31-4-2-11-19(26)28-9-29-21(11)31/h2,4-7,9,16-18,32-33H,1,3,8H2,(H2,27,30)(H2,26,28,29)/t16-,17+,18+,22-/m1/s1.
What are the key properties of (1S,2S,3R,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-fluorocyclopentane-1,2-diol?
(1S,2S,3R,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-fluorocyclopentane-1,2-diol has a molecular weight of 474.90 g/mol, XLogP of 2.94, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-fluorocyclopentane-1,2-diol is sourced from PubChem (CID 155164903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).