(1S,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(quinolin-7-ylmethoxy)cyclopentane-1,2-diol

C21H21N5O3 — CID 126637780

IUPAC(1S,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(quinolin-7-ylmethoxy)cyclopentane-1,2-diol
SMILESNc1ncnc2c1ccn2[C@@H]1C[C@H](OCc2ccc3cccnc3c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H21N5O3/c22-20-14-5-7-26(21(14)25-11-24-20)16-9-17(19(28)18(16)27)29-10-12-3-4-13-2-1-6-23-15(13)8-12/h1-8,11,16-19,27-28H,9-10H2,(H2,22,24,25)/t16-,17+,18+,19-/m1/s1
InChIKeyXXGFRJAJGGZRND-YDZRNGNQSA-N
MW391.43 g/mol
LogP1.81
Rot. Bonds4

About (1S,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(quinolin-7-ylmethoxy)cyclopentane-1,2-diol

(1S,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(quinolin-7-ylmethoxy)cyclopentane-1,2-diol (PubChem CID 126637780) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is (1S,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(quinolin-7-ylmethoxy)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(quinolin-7-ylmethoxy)cyclopentane-1,2-diol
PubChem CID126637780
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name(1S,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(quinolin-7-ylmethoxy)cyclopentane-1,2-diol
SMILESNc1ncnc2c1ccn2[C@@H]1C[C@H](OCc2ccc3cccnc3c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H21N5O3/c22-20-14-5-7-26(21(14)25-11-24-20)16-9-17(19(28)18(16)27)29-10-12-3-4-13-2-1-6-23-15(13)8-12/h1-8,11,16-19,27-28H,9-10H2,(H2,22,24,25)/t16-,17+,18+,19-/m1/s1
InChIKeyXXGFRJAJGGZRND-YDZRNGNQSA-N
XLogP1.81
TPSA119.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(quinolin-7-ylmethoxy)cyclopentane-1,2-diol?
The IUPAC name of (1S,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(quinolin-7-ylmethoxy)cyclopentane-1,2-diol (CID 126637780) is (1S,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(quinolin-7-ylmethoxy)cyclopentane-1,2-diol.
What is the SMILES notation for (1S,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(quinolin-7-ylmethoxy)cyclopentane-1,2-diol?
The canonical SMILES for (1S,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(quinolin-7-ylmethoxy)cyclopentane-1,2-diol is Nc1ncnc2c1ccn2[C@@H]1C[C@H](OCc2ccc3cccnc3c2)[C@@H](O)[C@H]1O.
What is the InChIKey of (1S,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(quinolin-7-ylmethoxy)cyclopentane-1,2-diol?
The InChIKey is XXGFRJAJGGZRND-YDZRNGNQSA-N. The full InChI is InChI=1S/C21H21N5O3/c22-20-14-5-7-26(21(14)25-11-24-20)16-9-17(19(28)18(16)27)29-10-12-3-4-13-2-1-6-23-15(13)8-12/h1-8,11,16-19,27-28H,9-10H2,(H2,22,24,25)/t16-,17+,18+,19-/m1/s1.
What are the key properties of (1S,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(quinolin-7-ylmethoxy)cyclopentane-1,2-diol?
(1S,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(quinolin-7-ylmethoxy)cyclopentane-1,2-diol has a molecular weight of 391.43 g/mol, XLogP of 1.81, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(quinolin-7-ylmethoxy)cyclopentane-1,2-diol is sourced from PubChem (CID 126637780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).