(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

C22H21BrN6O2 — CID 175486863

IUPAC(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
SMILESNc1nc2cc(CCC3=CC(n4ccc5c(N)ncnc54)[C@@H](O)C3O)ccc2cc1Br
InChIInChI=1S/C22H21BrN6O2/c23-15-8-12-3-1-11(7-16(12)28-21(15)25)2-4-13-9-17(19(31)18(13)30)29-6-5-14-20(24)26-10-27-22(14)29/h1,3,5-10,17-19,30-31H,2,4H2,(H2,25,28)(H2,24,26,27)/t17?,18?,19-/m1/s1
InChIKeyXDALKOHBSHKPME-CTWPCTMYSA-N
MW481.35 g/mol
LogP2.74
Rot. Bonds4

About (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

(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 (PubChem CID 175486863) has the molecular formula C22H21BrN6O2 and a molecular weight of 481.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID175486863
Molecular FormulaC22H21BrN6O2
Molecular Weight481.35 g/mol
Exact Mass480.09
IUPAC Name(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
SMILESNc1nc2cc(CCC3=CC(n4ccc5c(N)ncnc54)[C@@H](O)C3O)ccc2cc1Br
InChIInChI=1S/C22H21BrN6O2/c23-15-8-12-3-1-11(7-16(12)28-21(15)25)2-4-13-9-17(19(31)18(13)30)29-6-5-14-20(24)26-10-27-22(14)29/h1,3,5-10,17-19,30-31H,2,4H2,(H2,25,28)(H2,24,26,27)/t17?,18?,19-/m1/s1
InChIKeyXDALKOHBSHKPME-CTWPCTMYSA-N
XLogP2.74
TPSA136.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.35
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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
(1R,2R,4S)-4-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol
CID 170402952
3-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-5-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol
CID 175486937
(1S,2R)-3-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-5-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol
CID 164518096
(1S,2R,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol
CID 138748261
7-[2-[(3aR,6R,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-bromo-5-fluoroquinolin-2-amine
CID 138748480
3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-cyclopropylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol
CID 175486864
(1S,2R,3R,5R)-3-[1-(2-amino-3-bromoquinolin-7-yl)propan-2-yl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethynylcyclopentane-1,2-diol
CID 138748179
7-[2-[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]propyl]-3-bromoquinolin-2-amine
CID 167150393
(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
(1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-4-methylidenecyclopentane-1,2-diol
CID 158074286
(1S,2R,5R)-3-[(2-amino-3-bromoquinolin-7-yl)oxymethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(fluoromethyl)cyclopentane-1,2-diol
CID 166027648

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Nc1nc2cc(CCC3=CC(n4ccc5c(N)ncnc54)[C@@H](O)C3O)ccc2cc1Br.
What is the InChIKey of (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?
The InChIKey is XDALKOHBSHKPME-CTWPCTMYSA-N. The full InChI is InChI=1S/C22H21BrN6O2/c23-15-8-12-3-1-11(7-16(12)28-21(15)25)2-4-13-9-17(19(31)18(13)30)29-6-5-14-20(24)26-10-27-22(14)29/h1,3,5-10,17-19,30-31H,2,4H2,(H2,25,28)(H2,24,26,27)/t17?,18?,19-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 481.35 g/mol, XLogP of 2.74, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 175486863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).