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

C23H23Cl2FN6O2 — CID 155176206

IUPAC(1S,2R,3S,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methylcyclopentane-1,2-diol
SMILESC[C@]1(CCc2cc(F)c3cc(Cl)c(N)nc3c2)C[C@@H](n2ccc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H23Cl2FN6O2/c1-23(4-2-10-6-14(26)12-8-13(24)20(28)29-15(12)7-10)9-16(17(33)18(23)34)32-5-3-11-19(27)30-22(25)31-21(11)32/h3,5-8,16-18,33-34H,2,4,9H2,1H3,(H2,28,29)(H2,27,30,31)/t16-,17+,18+,23+/m1/s1
InChIKeyAMKGBTXHDSJXNC-YDSTWLSQSA-N
MW505.38 g/mol
LogP3.90
Rot. Bonds4

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

(1S,2R,3S,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methylcyclopentane-1,2-diol (PubChem CID 155176206) has the molecular formula C23H23Cl2FN6O2 and a molecular weight of 505.38 g/mol. Its IUPAC name is (1S,2R,3S,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methylcyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3S,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methylcyclopentane-1,2-diol
PubChem CID155176206
Molecular FormulaC23H23Cl2FN6O2
Molecular Weight505.38 g/mol
Exact Mass504.12
IUPAC Name(1S,2R,3S,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methylcyclopentane-1,2-diol
SMILESC[C@]1(CCc2cc(F)c3cc(Cl)c(N)nc3c2)C[C@@H](n2ccc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H23Cl2FN6O2/c1-23(4-2-10-6-14(26)12-8-13(24)20(28)29-15(12)7-10)9-16(17(33)18(23)34)32-5-3-11-19(27)30-22(25)31-21(11)32/h3,5-8,16-18,33-34H,2,4,9H2,1H3,(H2,28,29)(H2,27,30,31)/t16-,17+,18+,23+/m1/s1
InChIKeyAMKGBTXHDSJXNC-YDSTWLSQSA-N
XLogP3.90
TPSA136.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.38
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (1S,2R,3S,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methylcyclopentane-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-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methylcyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3S,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methylcyclopentane-1,2-diol (CID 155176206) is (1S,2R,3S,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methylcyclopentane-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-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methylcyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3S,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methylcyclopentane-1,2-diol is C[C@]1(CCc2cc(F)c3cc(Cl)c(N)nc3c2)C[C@@H](n2ccc3c(N)nc(Cl)nc32)[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-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methylcyclopentane-1,2-diol?
The InChIKey is AMKGBTXHDSJXNC-YDSTWLSQSA-N. The full InChI is InChI=1S/C23H23Cl2FN6O2/c1-23(4-2-10-6-14(26)12-8-13(24)20(28)29-15(12)7-10)9-16(17(33)18(23)34)32-5-3-11-19(27)30-22(25)31-21(11)32/h3,5-8,16-18,33-34H,2,4,9H2,1H3,(H2,28,29)(H2,27,30,31)/t16-,17+,18+,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-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methylcyclopentane-1,2-diol?
(1S,2R,3S,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methylcyclopentane-1,2-diol has a molecular weight of 505.38 g/mol, XLogP of 3.90, 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-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methylcyclopentane-1,2-diol is sourced from PubChem (CID 155176206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).