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

C24H22ClFN6O2 — CID 155623395

IUPAC(1S,2R,3S,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethynylcyclopentane-1,2-diol
SMILESC#C[C@]1(CCc2cc(F)c3cc(Cl)c(N)nc3c2)C[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H22ClFN6O2/c1-2-24(5-3-12-7-16(26)14-9-15(25)22(28)31-17(14)8-12)10-18(19(33)20(24)34)32-6-4-13-21(27)29-11-30-23(13)32/h1,4,6-9,11,18-20,33-34H,3,5,10H2,(H2,28,31)(H2,27,29,30)/t18-,19+,20+,24+/m1/s1
InChIKeyUKTAPSAPLOOKLO-XUJKJYMVSA-N
MW480.93 g/mol
LogP2.86
Rot. Bonds4

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

(1S,2R,3S,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethynylcyclopentane-1,2-diol (PubChem CID 155623395) has the molecular formula C24H22ClFN6O2 and a molecular weight of 480.93 g/mol. Its IUPAC name is (1S,2R,3S,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethynylcyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3S,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethynylcyclopentane-1,2-diol
PubChem CID155623395
Molecular FormulaC24H22ClFN6O2
Molecular Weight480.93 g/mol
Exact Mass480.15
IUPAC Name(1S,2R,3S,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethynylcyclopentane-1,2-diol
SMILESC#C[C@]1(CCc2cc(F)c3cc(Cl)c(N)nc3c2)C[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H22ClFN6O2/c1-2-24(5-3-12-7-16(26)14-9-15(25)22(28)31-17(14)8-12)10-18(19(33)20(24)34)32-6-4-13-21(27)29-11-30-23(13)32/h1,4,6-9,11,18-20,33-34H,3,5,10H2,(H2,28,31)(H2,27,29,30)/t18-,19+,20+,24+/m1/s1
InChIKeyUKTAPSAPLOOKLO-XUJKJYMVSA-N
XLogP2.86
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 ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethynylcyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3S,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethynylcyclopentane-1,2-diol (CID 155623395) is (1S,2R,3S,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethynylcyclopentane-1,2-diol.
What is the SMILES notation for (1S,2R,3S,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethynylcyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3S,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethynylcyclopentane-1,2-diol is C#C[C@]1(CCc2cc(F)c3cc(Cl)c(N)nc3c2)C[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (1S,2R,3S,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethynylcyclopentane-1,2-diol?
The InChIKey is UKTAPSAPLOOKLO-XUJKJYMVSA-N. The full InChI is InChI=1S/C24H22ClFN6O2/c1-2-24(5-3-12-7-16(26)14-9-15(25)22(28)31-17(14)8-12)10-18(19(33)20(24)34)32-6-4-13-21(27)29-11-30-23(13)32/h1,4,6-9,11,18-20,33-34H,3,5,10H2,(H2,28,31)(H2,27,29,30)/t18-,19+,20+,24+/m1/s1.
What are the key properties of (1S,2R,3S,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethynylcyclopentane-1,2-diol?
(1S,2R,3S,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethynylcyclopentane-1,2-diol has a molecular weight of 480.93 g/mol, XLogP of 2.86, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethynylcyclopentane-1,2-diol is sourced from PubChem (CID 155623395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).