(1R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[1-[2-(methylamino)quinolin-7-yl]oxyethyl]cyclopent-3-ene-1,2-diol

C23H24N6O3 — CID 175486942

IUPAC(1R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[1-[2-(methylamino)quinolin-7-yl]oxyethyl]cyclopent-3-ene-1,2-diol
SMILESCNc1ccc2ccc(OC(C)C3=CC(n4ccc5c(N)ncnc54)[C@@H](O)C3O)cc2n1
InChIInChI=1S/C23H24N6O3/c1-12(32-14-5-3-13-4-6-19(25-2)28-17(13)9-14)16-10-18(21(31)20(16)30)29-8-7-15-22(24)26-11-27-23(15)29/h3-12,18,20-21,30-31H,1-2H3,(H,25,28)(H2,24,26,27)/t12?,18?,20?,21-/m1/s1
InChIKeyGYQCFNXGWVMZMB-IRLZMHCVSA-N
MW432.48 g/mol
LogP2.27
Rot. Bonds5

About (1R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[1-[2-(methylamino)quinolin-7-yl]oxyethyl]cyclopent-3-ene-1,2-diol

(1R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[1-[2-(methylamino)quinolin-7-yl]oxyethyl]cyclopent-3-ene-1,2-diol (PubChem CID 175486942) has the molecular formula C23H24N6O3 and a molecular weight of 432.48 g/mol. Its IUPAC name is (1R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[1-[2-(methylamino)quinolin-7-yl]oxyethyl]cyclopent-3-ene-1,2-diol.

Molecular Properties

Compound Name(1R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[1-[2-(methylamino)quinolin-7-yl]oxyethyl]cyclopent-3-ene-1,2-diol
PubChem CID175486942
Molecular FormulaC23H24N6O3
Molecular Weight432.48 g/mol
Exact Mass432.19
IUPAC Name(1R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[1-[2-(methylamino)quinolin-7-yl]oxyethyl]cyclopent-3-ene-1,2-diol
SMILESCNc1ccc2ccc(OC(C)C3=CC(n4ccc5c(N)ncnc54)[C@@H](O)C3O)cc2n1
InChIInChI=1S/C23H24N6O3/c1-12(32-14-5-3-13-4-6-19(25-2)28-17(13)9-14)16-10-18(21(31)20(16)30)29-8-7-15-22(24)26-11-27-23(15)29/h3-12,18,20-21,30-31H,1-2H3,(H,25,28)(H2,24,26,27)/t12?,18?,20?,21-/m1/s1
InChIKeyGYQCFNXGWVMZMB-IRLZMHCVSA-N
XLogP2.27
TPSA131.34 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[2-[2-(methylamino)quinolin-7-yl]ethyl]cyclopent-3-ene-1,2-diol
CID 175486945
7-[[(2S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy]-N-methylquinolin-2-amine
CID 166776556
(1R)-3-[1-(2-amino-3-chloro-5-fluoroquinolin-7-yl)propan-2-yl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol
CID 175486880
(1S,2R,5R)-3-[(2-amino-3-chloro-5-fluoroquinolin-7-yl)oxymethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol
CID 138748628
(1R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol
CID 175486863
7-[2-[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopenten-1-yl]ethyl]-N-methylquinolin-2-amine
CID 138748501
(2R,3R,4R,5S)-5-[(2-amino-3-fluoroquinolin-7-yl)oxymethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-3-ol
CID 155185658
1-[4-amino-7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-[[2-(methylamino)quinolin-7-yl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]butan-1-one
CID 164570044
N-methyl-7-propan-2-yloxyquinolin-2-amine
CID 156731577
7-[1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-N-cyclobutylquinolin-2-amine
CID 175381939
(2R,3R,3aS,6S,6aR)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-[2-(ethylamino)quinolin-7-yl]oxy-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol
CID 167698803
7-[[(3aR,6R,6aS)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methoxy]-N-methylquinolin-2-amine
CID 138688344

Frequently Asked Questions

What is the IUPAC name of (1R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[1-[2-(methylamino)quinolin-7-yl]oxyethyl]cyclopent-3-ene-1,2-diol?
The IUPAC name of (1R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[1-[2-(methylamino)quinolin-7-yl]oxyethyl]cyclopent-3-ene-1,2-diol (CID 175486942) is (1R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[1-[2-(methylamino)quinolin-7-yl]oxyethyl]cyclopent-3-ene-1,2-diol.
What is the SMILES notation for (1R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[1-[2-(methylamino)quinolin-7-yl]oxyethyl]cyclopent-3-ene-1,2-diol?
The canonical SMILES for (1R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[1-[2-(methylamino)quinolin-7-yl]oxyethyl]cyclopent-3-ene-1,2-diol is CNc1ccc2ccc(OC(C)C3=CC(n4ccc5c(N)ncnc54)[C@@H](O)C3O)cc2n1.
What is the InChIKey of (1R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[1-[2-(methylamino)quinolin-7-yl]oxyethyl]cyclopent-3-ene-1,2-diol?
The InChIKey is GYQCFNXGWVMZMB-IRLZMHCVSA-N. The full InChI is InChI=1S/C23H24N6O3/c1-12(32-14-5-3-13-4-6-19(25-2)28-17(13)9-14)16-10-18(21(31)20(16)30)29-8-7-15-22(24)26-11-27-23(15)29/h3-12,18,20-21,30-31H,1-2H3,(H,25,28)(H2,24,26,27)/t12?,18?,20?,21-/m1/s1.
What are the key properties of (1R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[1-[2-(methylamino)quinolin-7-yl]oxyethyl]cyclopent-3-ene-1,2-diol?
(1R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[1-[2-(methylamino)quinolin-7-yl]oxyethyl]cyclopent-3-ene-1,2-diol has a molecular weight of 432.48 g/mol, XLogP of 2.27, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[1-[2-(methylamino)quinolin-7-yl]oxyethyl]cyclopent-3-ene-1,2-diol is sourced from PubChem (CID 175486942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).