(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-(hydroxymethyl)cyclopentane-1,2-diol

C23H24ClFN6O3 — CID 155164908

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-(hydroxymethyl)cyclopentane-1,2-diol
SMILESNc1nc2cc(CC[C@@]3(CO)C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc(F)c2cc1Cl
InChIInChI=1S/C23H24ClFN6O3/c24-14-7-13-15(25)5-11(6-16(13)30-21(14)27)1-3-23(9-32)8-17(18(33)19(23)34)31-4-2-12-20(26)28-10-29-22(12)31/h2,4-7,10,17-19,32-34H,1,3,8-9H2,(H2,27,30)(H2,26,28,29)/t17-,18+,19+,23+/m1/s1
InChIKeyHMLIRPVBBCJVHS-XQQXVUDOSA-N
MW486.94 g/mol
LogP2.21
Rot. Bonds5

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-(hydroxymethyl)cyclopentane-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-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 155164908) has the molecular formula C23H24ClFN6O3 and a molecular weight of 486.94 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-(hydroxymethyl)cyclopentane-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-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID155164908
Molecular FormulaC23H24ClFN6O3
Molecular Weight486.94 g/mol
Exact Mass486.16
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-(hydroxymethyl)cyclopentane-1,2-diol
SMILESNc1nc2cc(CC[C@@]3(CO)C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc(F)c2cc1Cl
InChIInChI=1S/C23H24ClFN6O3/c24-14-7-13-15(25)5-11(6-16(13)30-21(14)27)1-3-23(9-32)8-17(18(33)19(23)34)31-4-2-12-20(26)28-10-29-22(12)31/h2,4-7,10,17-19,32-34H,1,3,8-9H2,(H2,27,30)(H2,26,28,29)/t17-,18+,19+,23+/m1/s1
InChIKeyHMLIRPVBBCJVHS-XQQXVUDOSA-N
XLogP2.21
TPSA156.33 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.94
LogP ≤ 52.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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-(hydroxymethyl)cyclopentane-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-(hydroxymethyl)cyclopentane-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-(hydroxymethyl)cyclopentane-1,2-diol (CID 155164908) 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-(hydroxymethyl)cyclopentane-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-(hydroxymethyl)cyclopentane-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-(hydroxymethyl)cyclopentane-1,2-diol is Nc1nc2cc(CC[C@@]3(CO)C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc(F)c2cc1Cl.
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-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is HMLIRPVBBCJVHS-XQQXVUDOSA-N. The full InChI is InChI=1S/C23H24ClFN6O3/c24-14-7-13-15(25)5-11(6-16(13)30-21(14)27)1-3-23(9-32)8-17(18(33)19(23)34)31-4-2-12-20(26)28-10-29-22(12)31/h2,4-7,10,17-19,32-34H,1,3,8-9H2,(H2,27,30)(H2,26,28,29)/t17-,18+,19+,23+/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-(hydroxymethyl)cyclopentane-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-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 486.94 g/mol, XLogP of 2.21, 5 rotatable bonds, 5 hydrogen bond donors, and 9 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-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 155164908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).