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

C24H26ClFN6O3 — CID 155705467

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-(methoxymethyl)cyclopentane-1,2-diol
SMILESCOC[C@]1(CCc2cc(F)c3cc(Cl)c(N)nc3c2)C[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H26ClFN6O3/c1-35-10-24(4-2-12-6-16(26)14-8-15(25)22(28)31-17(14)7-12)9-18(19(33)20(24)34)32-5-3-13-21(27)29-11-30-23(13)32/h3,5-8,11,18-20,33-34H,2,4,9-10H2,1H3,(H2,28,31)(H2,27,29,30)/t18-,19+,20+,24+/m1/s1
InChIKeyBKGRZYFOJABSFK-XUJKJYMVSA-N
MW500.96 g/mol
LogP2.87
Rot. Bonds6

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-(methoxymethyl)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-(methoxymethyl)cyclopentane-1,2-diol (PubChem CID 155705467) has the molecular formula C24H26ClFN6O3 and a molecular weight of 500.96 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-(methoxymethyl)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-(methoxymethyl)cyclopentane-1,2-diol
PubChem CID155705467
Molecular FormulaC24H26ClFN6O3
Molecular Weight500.96 g/mol
Exact Mass500.17
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-(methoxymethyl)cyclopentane-1,2-diol
SMILESCOC[C@]1(CCc2cc(F)c3cc(Cl)c(N)nc3c2)C[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H26ClFN6O3/c1-35-10-24(4-2-12-6-16(26)14-8-15(25)22(28)31-17(14)7-12)9-18(19(33)20(24)34)32-5-3-13-21(27)29-11-30-23(13)32/h3,5-8,11,18-20,33-34H,2,4,9-10H2,1H3,(H2,28,31)(H2,27,29,30)/t18-,19+,20+,24+/m1/s1
InChIKeyBKGRZYFOJABSFK-XUJKJYMVSA-N
XLogP2.87
TPSA145.33 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.96
LogP ≤ 52.87
H-Bond Donors ≤ 54
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-(methoxymethyl)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-(methoxymethyl)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-(methoxymethyl)cyclopentane-1,2-diol (CID 155705467) 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-(methoxymethyl)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-(methoxymethyl)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-(methoxymethyl)cyclopentane-1,2-diol is COC[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-(methoxymethyl)cyclopentane-1,2-diol?
The InChIKey is BKGRZYFOJABSFK-XUJKJYMVSA-N. The full InChI is InChI=1S/C24H26ClFN6O3/c1-35-10-24(4-2-12-6-16(26)14-8-15(25)22(28)31-17(14)7-12)9-18(19(33)20(24)34)32-5-3-13-21(27)29-11-30-23(13)32/h3,5-8,11,18-20,33-34H,2,4,9-10H2,1H3,(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-(methoxymethyl)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-(methoxymethyl)cyclopentane-1,2-diol has a molecular weight of 500.96 g/mol, XLogP of 2.87, 6 rotatable bonds, 4 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-(methoxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 155705467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).