(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

C22H21ClN6O2 — CID 164518096

IUPAC(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
SMILESNc1ncc2ccn(C3C=C(CCc4ccc5cc(Cl)c(N)nc5c4)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C22H21ClN6O2/c23-15-8-12-3-1-11(7-16(12)27-20(15)24)2-4-13-9-17(19(31)18(13)30)29-6-5-14-10-26-22(25)28-21(14)29/h1,3,5-10,17-19,30-31H,2,4H2,(H2,24,27)(H2,25,26,28)/t17?,18-,19+/m1/s1
InChIKeyYSPFXEOLLBCBCU-CPSIJMPNSA-N
MW436.90 g/mol
LogP2.63
Rot. Bonds4

About (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

(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 (PubChem CID 164518096) has the molecular formula C22H21ClN6O2 and a molecular weight of 436.90 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID164518096
Molecular FormulaC22H21ClN6O2
Molecular Weight436.90 g/mol
Exact Mass436.14
IUPAC Name(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
SMILESNc1ncc2ccn(C3C=C(CCc4ccc5cc(Cl)c(N)nc5c4)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C22H21ClN6O2/c23-15-8-12-3-1-11(7-16(12)27-20(15)24)2-4-13-9-17(19(31)18(13)30)29-6-5-14-10-26-22(25)28-21(14)29/h1,3,5-10,17-19,30-31H,2,4H2,(H2,24,27)(H2,25,26,28)/t17?,18-,19+/m1/s1
InChIKeyYSPFXEOLLBCBCU-CPSIJMPNSA-N
XLogP2.63
TPSA136.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 52.63
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

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
7-[2-[(3aR,6R,6aS)-6-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-chloroquinolin-2-amine
CID 138748490
7-[2-[(3aR,6R,6aS)-6-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-chloroquinolin-2-amine
CID 138748611
(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
(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
(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
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,3S,5R)-3-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-5-indol-1-ylcyclopentane-1,2-diol
CID 164971893
(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,2R,3S,4R,5S)-1-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-b]pyridin-1-yl)bicyclo[3.1.0]hexane-2,3-diol
CID 163454774
3-[(3aR,6R,6aS)-4-[2-(3-chloro-2-methylquinolin-7-yl)ethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-1,3,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
CID 167695814
(1S,2R,3S,5R)-3-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-methylcyclopentane-1,2-diol
CID 160671087

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Nc1ncc2ccn(C3C=C(CCc4ccc5cc(Cl)c(N)nc5c4)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of (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?
The InChIKey is YSPFXEOLLBCBCU-CPSIJMPNSA-N. The full InChI is InChI=1S/C22H21ClN6O2/c23-15-8-12-3-1-11(7-16(12)27-20(15)24)2-4-13-9-17(19(31)18(13)30)29-6-5-14-10-26-22(25)28-21(14)29/h1,3,5-10,17-19,30-31H,2,4H2,(H2,24,27)(H2,25,26,28)/t17?,18-,19+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 436.90 g/mol, XLogP of 2.63, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 164518096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).