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

C22H21N5O2 — CID 126638569

IUPAC(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(E)-2-quinolin-7-ylethenyl]cyclopentane-1,2-diol
SMILESNc1ncnc2c1ccn2[C@@H]1C[C@H](/C=C/c2ccc3cccnc3c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H21N5O2/c23-21-16-7-9-27(22(16)26-12-25-21)18-11-15(19(28)20(18)29)6-4-13-3-5-14-2-1-8-24-17(14)10-13/h1-10,12,15,18-20,28-29H,11H2,(H2,23,25,26)/b6-4+/t15-,18+,19+,20-/m0/s1
InChIKeyXDAKIIHGALSVGF-DEPGCOPASA-N
MW387.44 g/mol
LogP2.56
Rot. Bonds3

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

(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(E)-2-quinolin-7-ylethenyl]cyclopentane-1,2-diol (PubChem CID 126638569) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(E)-2-quinolin-7-ylethenyl]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(E)-2-quinolin-7-ylethenyl]cyclopentane-1,2-diol
PubChem CID126638569
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(E)-2-quinolin-7-ylethenyl]cyclopentane-1,2-diol
SMILESNc1ncnc2c1ccn2[C@@H]1C[C@H](/C=C/c2ccc3cccnc3c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H21N5O2/c23-21-16-7-9-27(22(16)26-12-25-21)18-11-15(19(28)20(18)29)6-4-13-3-5-14-2-1-8-24-17(14)10-13/h1-10,12,15,18-20,28-29H,11H2,(H2,23,25,26)/b6-4+/t15-,18+,19+,20-/m0/s1
InChIKeyXDAKIIHGALSVGF-DEPGCOPASA-N
XLogP2.56
TPSA110.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(E)-2-quinolin-7-ylethenyl]cyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(E)-2-quinolin-7-ylethenyl]cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(E)-2-quinolin-7-ylethenyl]cyclopentane-1,2-diol (CID 126638569) is (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(E)-2-quinolin-7-ylethenyl]cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(E)-2-quinolin-7-ylethenyl]cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(E)-2-quinolin-7-ylethenyl]cyclopentane-1,2-diol is Nc1ncnc2c1ccn2[C@@H]1C[C@H](/C=C/c2ccc3cccnc3c2)[C@@H](O)[C@H]1O.
What is the InChIKey of (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(E)-2-quinolin-7-ylethenyl]cyclopentane-1,2-diol?
The InChIKey is XDAKIIHGALSVGF-DEPGCOPASA-N. The full InChI is InChI=1S/C22H21N5O2/c23-21-16-7-9-27(22(16)26-12-25-21)18-11-15(19(28)20(18)29)6-4-13-3-5-14-2-1-8-24-17(14)10-13/h1-10,12,15,18-20,28-29H,11H2,(H2,23,25,26)/b6-4+/t15-,18+,19+,20-/m0/s1.
What are the key properties of (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(E)-2-quinolin-7-ylethenyl]cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(E)-2-quinolin-7-ylethenyl]cyclopentane-1,2-diol has a molecular weight of 387.44 g/mol, XLogP of 2.56, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(E)-2-quinolin-7-ylethenyl]cyclopentane-1,2-diol is sourced from PubChem (CID 126638569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).