(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-methylcyclopentane-1,2-diol

C23H24ClFN6O2 — CID 155165021

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-methylcyclopentane-1,2-diol
SMILESC[C@]1(CCc2cc(F)c3cc(Cl)c(N)nc3c2)C[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H24ClFN6O2/c1-23(4-2-11-6-15(25)13-8-14(24)21(27)30-16(13)7-11)9-17(18(32)19(23)33)31-5-3-12-20(26)28-10-29-22(12)31/h3,5-8,10,17-19,32-33H,2,4,9H2,1H3,(H2,27,30)(H2,26,28,29)/t17-,18+,19+,23+/m1/s1
InChIKeyQPSVMQHJKGQZAL-XQQXVUDOSA-N
MW470.94 g/mol
LogP3.24
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-methylcyclopentane-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-methylcyclopentane-1,2-diol (PubChem CID 155165021) has the molecular formula C23H24ClFN6O2 and a molecular weight of 470.94 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-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-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-methylcyclopentane-1,2-diol
PubChem CID155165021
Molecular FormulaC23H24ClFN6O2
Molecular Weight470.94 g/mol
Exact Mass470.16
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-methylcyclopentane-1,2-diol
SMILESC[C@]1(CCc2cc(F)c3cc(Cl)c(N)nc3c2)C[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H24ClFN6O2/c1-23(4-2-11-6-15(25)13-8-14(24)21(27)30-16(13)7-11)9-17(18(32)19(23)33)31-5-3-12-20(26)28-10-29-22(12)31/h3,5-8,10,17-19,32-33H,2,4,9H2,1H3,(H2,27,30)(H2,26,28,29)/t17-,18+,19+,23+/m1/s1
InChIKeyQPSVMQHJKGQZAL-XQQXVUDOSA-N
XLogP3.24
TPSA136.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.94
LogP ≤ 53.24
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-aminopyrrolo[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-aminopyrrolo[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-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-methylcyclopentane-1,2-diol (CID 155165021) 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-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-aminopyrrolo[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-aminopyrrolo[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)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-methylcyclopentane-1,2-diol?
The InChIKey is QPSVMQHJKGQZAL-XQQXVUDOSA-N. The full InChI is InChI=1S/C23H24ClFN6O2/c1-23(4-2-11-6-15(25)13-8-14(24)21(27)30-16(13)7-11)9-17(18(32)19(23)33)31-5-3-12-20(26)28-10-29-22(12)31/h3,5-8,10,17-19,32-33H,2,4,9H2,1H3,(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-methylcyclopentane-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-methylcyclopentane-1,2-diol has a molecular weight of 470.94 g/mol, XLogP of 3.24, 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-methylcyclopentane-1,2-diol is sourced from PubChem (CID 155165021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).