(2R,3S,4R,5S)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-1-[2-(2-aminoquinolin-7-yl)ethyl]bicyclo[3.1.0]hexane-2,3-diol

C23H24N6O2 — CID 155185134

IUPAC(2R,3S,4R,5S)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-1-[2-(2-aminoquinolin-7-yl)ethyl]bicyclo[3.1.0]hexane-2,3-diol
SMILESNc1ccc2ccc(CCC34C[C@@H]3[C@@H](n3ccc5c(N)ncnc53)[C@H](O)[C@@H]4O)cc2n1
InChIInChI=1S/C23H24N6O2/c24-17-4-3-13-2-1-12(9-16(13)28-17)5-7-23-10-15(23)18(19(30)20(23)31)29-8-6-14-21(25)26-11-27-22(14)29/h1-4,6,8-9,11,15,18-20,30-31H,5,7,10H2,(H2,24,28)(H2,25,26,27)/t15-,18-,19+,20+,23?/m1/s1
InChIKeyARTQNVCZBKSURJ-JKJAZWOTSA-N
MW416.49 g/mol
LogP2.06
Rot. Bonds4

About (2R,3S,4R,5S)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-1-[2-(2-aminoquinolin-7-yl)ethyl]bicyclo[3.1.0]hexane-2,3-diol

(2R,3S,4R,5S)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-1-[2-(2-aminoquinolin-7-yl)ethyl]bicyclo[3.1.0]hexane-2,3-diol (PubChem CID 155185134) has the molecular formula C23H24N6O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is (2R,3S,4R,5S)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-1-[2-(2-aminoquinolin-7-yl)ethyl]bicyclo[3.1.0]hexane-2,3-diol.

Molecular Properties

Compound Name(2R,3S,4R,5S)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-1-[2-(2-aminoquinolin-7-yl)ethyl]bicyclo[3.1.0]hexane-2,3-diol
PubChem CID155185134
Molecular FormulaC23H24N6O2
Molecular Weight416.49 g/mol
Exact Mass416.20
IUPAC Name(2R,3S,4R,5S)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-1-[2-(2-aminoquinolin-7-yl)ethyl]bicyclo[3.1.0]hexane-2,3-diol
SMILESNc1ccc2ccc(CCC34C[C@@H]3[C@@H](n3ccc5c(N)ncnc53)[C@H](O)[C@@H]4O)cc2n1
InChIInChI=1S/C23H24N6O2/c24-17-4-3-13-2-1-12(9-16(13)28-17)5-7-23-10-15(23)18(19(30)20(23)31)29-8-6-14-21(25)26-11-27-22(14)29/h1-4,6,8-9,11,15,18-20,30-31H,5,7,10H2,(H2,24,28)(H2,25,26,27)/t15-,18-,19+,20+,23?/m1/s1
InChIKeyARTQNVCZBKSURJ-JKJAZWOTSA-N
XLogP2.06
TPSA136.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R,3S,4R,5S)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-1-[2-(2-aminoquinolin-7-yl)ethyl]bicyclo[3.1.0]hexane-2,3-diol with MolForge

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Related Compounds

(1S,2R,3S,4R,5S)-1-[2-[2-amino-3-(4-fluorophenyl)quinolin-7-yl]ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.1.0]hexane-2,3-diol
CID 159724447
(1R,2R,3S,4R,5S)-1-[2-(2-amino-3-bromo-5-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.1.0]hexane-2,3-diol
CID 151421594
(1R,2R,3S,4R)-4-(4-amino-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-1-[2-(2-aminoquinolin-7-yl)ethyl]bicyclo[3.1.0]hexane-2,3-diol
CID 155185081
(1S,2R,3S,4R,5S)-1-[2-(2-amino-3-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.2.0]heptane-2,3-diol
CID 167150438
(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
(1R,2R,3S,4R,5S)-1-[2-(2-amino-3-chloro-6-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.1.0]hexane-2,3-diol
CID 155668010
[(1S,2R,3S,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[2-(2-aminoquinolin-6-yl)ethyl]-3,4-dimethyl-2-(2-methylpropanoyloxy)cyclopentyl] 2-methylpropanoate
CID 166974028
(1S,2R,3S,4R,5S)-1-[2-(2-amino-3-methylquinolin-7-yl)ethyl]-4-[2-(methylideneamino)pyrrol-1-yl]bicyclo[3.1.0]hexane-2,3-diol
CID 167635981
(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
(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
(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(3H-cyclopenta[b]quinolin-6-yl)ethyl]oxolane-3,4-diol
CID 164951864
(1S,2R,3S,5R)-3-[2-(2-aminoquinolin-7-yl)ethyl]-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol
CID 146602935

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-1-[2-(2-aminoquinolin-7-yl)ethyl]bicyclo[3.1.0]hexane-2,3-diol?
The IUPAC name of (2R,3S,4R,5S)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-1-[2-(2-aminoquinolin-7-yl)ethyl]bicyclo[3.1.0]hexane-2,3-diol (CID 155185134) is (2R,3S,4R,5S)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-1-[2-(2-aminoquinolin-7-yl)ethyl]bicyclo[3.1.0]hexane-2,3-diol.
What is the SMILES notation for (2R,3S,4R,5S)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-1-[2-(2-aminoquinolin-7-yl)ethyl]bicyclo[3.1.0]hexane-2,3-diol?
The canonical SMILES for (2R,3S,4R,5S)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-1-[2-(2-aminoquinolin-7-yl)ethyl]bicyclo[3.1.0]hexane-2,3-diol is Nc1ccc2ccc(CCC34C[C@@H]3[C@@H](n3ccc5c(N)ncnc53)[C@H](O)[C@@H]4O)cc2n1.
What is the InChIKey of (2R,3S,4R,5S)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-1-[2-(2-aminoquinolin-7-yl)ethyl]bicyclo[3.1.0]hexane-2,3-diol?
The InChIKey is ARTQNVCZBKSURJ-JKJAZWOTSA-N. The full InChI is InChI=1S/C23H24N6O2/c24-17-4-3-13-2-1-12(9-16(13)28-17)5-7-23-10-15(23)18(19(30)20(23)31)29-8-6-14-21(25)26-11-27-22(14)29/h1-4,6,8-9,11,15,18-20,30-31H,5,7,10H2,(H2,24,28)(H2,25,26,27)/t15-,18-,19+,20+,23?/m1/s1.
What are the key properties of (2R,3S,4R,5S)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-1-[2-(2-aminoquinolin-7-yl)ethyl]bicyclo[3.1.0]hexane-2,3-diol?
(2R,3S,4R,5S)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-1-[2-(2-aminoquinolin-7-yl)ethyl]bicyclo[3.1.0]hexane-2,3-diol has a molecular weight of 416.49 g/mol, XLogP of 2.06, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-1-[2-(2-aminoquinolin-7-yl)ethyl]bicyclo[3.1.0]hexane-2,3-diol is sourced from PubChem (CID 155185134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).