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

C23H25ClN6O2 — CID 155623355

IUPAC(1S,2R,3S,5R)-3-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-methylcyclopentane-1,2-diol
SMILESC[C@]1(CCc2ccc3cc(Cl)c(N)nc3c2)C[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H25ClN6O2/c1-23(6-4-12-2-3-13-9-15(24)21(26)29-16(13)8-12)10-17(18(31)19(23)32)30-7-5-14-20(25)27-11-28-22(14)30/h2-3,5,7-9,11,17-19,31-32H,4,6,10H2,1H3,(H2,26,29)(H2,25,27,28)/t17-,18+,19+,23+/m1/s1
InChIKeyTWKJAVHFCOWVSS-XQQXVUDOSA-N
MW452.95 g/mol
LogP3.10
Rot. Bonds4

About (1S,2R,3S,5R)-3-[2-(2-amino-3-chloroquinolin-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-chloroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-methylcyclopentane-1,2-diol (PubChem CID 155623355) has the molecular formula C23H25ClN6O2 and a molecular weight of 452.95 g/mol. Its IUPAC name is (1S,2R,3S,5R)-3-[2-(2-amino-3-chloroquinolin-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-chloroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-methylcyclopentane-1,2-diol
PubChem CID155623355
Molecular FormulaC23H25ClN6O2
Molecular Weight452.95 g/mol
Exact Mass452.17
IUPAC Name(1S,2R,3S,5R)-3-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-methylcyclopentane-1,2-diol
SMILESC[C@]1(CCc2ccc3cc(Cl)c(N)nc3c2)C[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H25ClN6O2/c1-23(6-4-12-2-3-13-9-15(24)21(26)29-16(13)8-12)10-17(18(31)19(23)32)30-7-5-14-20(25)27-11-28-22(14)30/h2-3,5,7-9,11,17-19,31-32H,4,6,10H2,1H3,(H2,26,29)(H2,25,27,28)/t17-,18+,19+,23+/m1/s1
InChIKeyTWKJAVHFCOWVSS-XQQXVUDOSA-N
XLogP3.10
TPSA136.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.95
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (1S,2R,3S,5R)-3-[2-(2-amino-3-chloroquinolin-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-chloroquinolin-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-chloroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-methylcyclopentane-1,2-diol (CID 155623355) is (1S,2R,3S,5R)-3-[2-(2-amino-3-chloroquinolin-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-chloroquinolin-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-chloroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-methylcyclopentane-1,2-diol is C[C@]1(CCc2ccc3cc(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-chloroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-methylcyclopentane-1,2-diol?
The InChIKey is TWKJAVHFCOWVSS-XQQXVUDOSA-N. The full InChI is InChI=1S/C23H25ClN6O2/c1-23(6-4-12-2-3-13-9-15(24)21(26)29-16(13)8-12)10-17(18(31)19(23)32)30-7-5-14-20(25)27-11-28-22(14)30/h2-3,5,7-9,11,17-19,31-32H,4,6,10H2,1H3,(H2,26,29)(H2,25,27,28)/t17-,18+,19+,23+/m1/s1.
What are the key properties of (1S,2R,3S,5R)-3-[2-(2-amino-3-chloroquinolin-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-chloroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-methylcyclopentane-1,2-diol has a molecular weight of 452.95 g/mol, XLogP of 3.10, 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-chloroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-methylcyclopentane-1,2-diol is sourced from PubChem (CID 155623355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).