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

C22H22ClFN6O3 — CID 155705439

IUPAC(1R,2S,3S,4R)-1-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2,3-triol
SMILESNc1nc2cc(CC[C@@]3(O)C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc(F)c2cc1Cl
InChIInChI=1S/C22H22ClFN6O3/c23-13-7-12-14(24)5-10(6-15(12)29-20(13)26)1-3-22(33)8-16(17(31)18(22)32)30-4-2-11-19(25)27-9-28-21(11)30/h2,4-7,9,16-18,31-33H,1,3,8H2,(H2,26,29)(H2,25,27,28)/t16-,17+,18+,22-/m1/s1
InChIKeyFZDOLFCBBNPRMZ-BZDHPDOMSA-N
MW472.91 g/mol
LogP1.97
Rot. Bonds4

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

(1R,2S,3S,4R)-1-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2,3-triol (PubChem CID 155705439) has the molecular formula C22H22ClFN6O3 and a molecular weight of 472.91 g/mol. Its IUPAC name is (1R,2S,3S,4R)-1-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2,3-triol.

Molecular Properties

Compound Name(1R,2S,3S,4R)-1-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2,3-triol
PubChem CID155705439
Molecular FormulaC22H22ClFN6O3
Molecular Weight472.91 g/mol
Exact Mass472.14
IUPAC Name(1R,2S,3S,4R)-1-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2,3-triol
SMILESNc1nc2cc(CC[C@@]3(O)C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc(F)c2cc1Cl
InChIInChI=1S/C22H22ClFN6O3/c23-13-7-12-14(24)5-10(6-15(12)29-20(13)26)1-3-22(33)8-16(17(31)18(22)32)30-4-2-11-19(25)27-9-28-21(11)30/h2,4-7,9,16-18,31-33H,1,3,8H2,(H2,26,29)(H2,25,27,28)/t16-,17+,18+,22-/m1/s1
InChIKeyFZDOLFCBBNPRMZ-BZDHPDOMSA-N
XLogP1.97
TPSA156.33 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.91
LogP ≤ 51.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R)-1-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2,3-triol?
The IUPAC name of (1R,2S,3S,4R)-1-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2,3-triol (CID 155705439) is (1R,2S,3S,4R)-1-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2,3-triol.
What is the SMILES notation for (1R,2S,3S,4R)-1-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2,3-triol?
The canonical SMILES for (1R,2S,3S,4R)-1-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2,3-triol is Nc1nc2cc(CC[C@@]3(O)C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc(F)c2cc1Cl.
What is the InChIKey of (1R,2S,3S,4R)-1-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2,3-triol?
The InChIKey is FZDOLFCBBNPRMZ-BZDHPDOMSA-N. The full InChI is InChI=1S/C22H22ClFN6O3/c23-13-7-12-14(24)5-10(6-15(12)29-20(13)26)1-3-22(33)8-16(17(31)18(22)32)30-4-2-11-19(25)27-9-28-21(11)30/h2,4-7,9,16-18,31-33H,1,3,8H2,(H2,26,29)(H2,25,27,28)/t16-,17+,18+,22-/m1/s1.
What are the key properties of (1R,2S,3S,4R)-1-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2,3-triol?
(1R,2S,3S,4R)-1-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2,3-triol has a molecular weight of 472.91 g/mol, XLogP of 1.97, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R)-1-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2,3-triol is sourced from PubChem (CID 155705439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).