(1S,2R,3S,4R,5S)-1-[2-(2-amino-3-chloro-8-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.2.0]hept-6-yne-2,3-diol

C24H20ClFN6O2 — CID 138748178

IUPAC(1S,2R,3S,4R,5S)-1-[2-(2-amino-3-chloro-8-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.2.0]hept-6-yne-2,3-diol
SMILESNc1nc2c(F)c(CC[C@@]34C#C[C@@H]3[C@@H](n3ccc5c(N)ncnc53)[C@H](O)[C@@H]4O)ccc2cc1Cl
InChIInChI=1S/C24H20ClFN6O2/c25-15-9-12-2-1-11(16(26)17(12)31-22(15)28)3-6-24-7-4-14(24)18(19(33)20(24)34)32-8-5-13-21(27)29-10-30-23(13)32/h1-2,5,8-10,14,18-20,33-34H,3,6H2,(H2,28,31)(H2,27,29,30)/t14-,18-,19+,20+,24-/m1/s1
InChIKeyVGDZXCKGIWLTFO-YSDALADHSA-N
MW478.92 g/mol
LogP2.47
Rot. Bonds4

About (1S,2R,3S,4R,5S)-1-[2-(2-amino-3-chloro-8-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.2.0]hept-6-yne-2,3-diol

(1S,2R,3S,4R,5S)-1-[2-(2-amino-3-chloro-8-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.2.0]hept-6-yne-2,3-diol (PubChem CID 138748178) has the molecular formula C24H20ClFN6O2 and a molecular weight of 478.92 g/mol. Its IUPAC name is (1S,2R,3S,4R,5S)-1-[2-(2-amino-3-chloro-8-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.2.0]hept-6-yne-2,3-diol.

Molecular Properties

Compound Name(1S,2R,3S,4R,5S)-1-[2-(2-amino-3-chloro-8-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.2.0]hept-6-yne-2,3-diol
PubChem CID138748178
Molecular FormulaC24H20ClFN6O2
Molecular Weight478.92 g/mol
Exact Mass478.13
IUPAC Name(1S,2R,3S,4R,5S)-1-[2-(2-amino-3-chloro-8-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.2.0]hept-6-yne-2,3-diol
SMILESNc1nc2c(F)c(CC[C@@]34C#C[C@@H]3[C@@H](n3ccc5c(N)ncnc53)[C@H](O)[C@@H]4O)ccc2cc1Cl
InChIInChI=1S/C24H20ClFN6O2/c25-15-9-12-2-1-11(16(26)17(12)31-22(15)28)3-6-24-7-4-14(24)18(19(33)20(24)34)32-8-5-13-21(27)29-10-30-23(13)32/h1-2,5,8-10,14,18-20,33-34H,3,6H2,(H2,28,31)(H2,27,29,30)/t14-,18-,19+,20+,24-/m1/s1
InChIKeyVGDZXCKGIWLTFO-YSDALADHSA-N
XLogP2.47
TPSA136.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.92
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,2R,3S,4R,5S)-1-[2-(2-amino-3-chloro-8-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.2.0]hept-6-yne-2,3-diol with MolForge

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Related Compounds

(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
trans-(1S,2R)-2-[2-(2-amino-8-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol
CID 174020125
(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
(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
(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
(1R,2R,4S,5R)-4-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-methylidenebicyclo[2.1.1]hexane-1,5-diol
CID 138748418
(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
(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
(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
7-[2-[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-3-chloroquinolin-2-amine
CID 126638050
7-[2-[(3aR,6R,6aS)-2,2-dimethyl-6-pyrrolo[2,3-b]pyridin-1-yl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-chloro-8-fluoroquinolin-2-amine
CID 164933571

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R,5S)-1-[2-(2-amino-3-chloro-8-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.2.0]hept-6-yne-2,3-diol?
The IUPAC name of (1S,2R,3S,4R,5S)-1-[2-(2-amino-3-chloro-8-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.2.0]hept-6-yne-2,3-diol (CID 138748178) is (1S,2R,3S,4R,5S)-1-[2-(2-amino-3-chloro-8-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.2.0]hept-6-yne-2,3-diol.
What is the SMILES notation for (1S,2R,3S,4R,5S)-1-[2-(2-amino-3-chloro-8-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.2.0]hept-6-yne-2,3-diol?
The canonical SMILES for (1S,2R,3S,4R,5S)-1-[2-(2-amino-3-chloro-8-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.2.0]hept-6-yne-2,3-diol is Nc1nc2c(F)c(CC[C@@]34C#C[C@@H]3[C@@H](n3ccc5c(N)ncnc53)[C@H](O)[C@@H]4O)ccc2cc1Cl.
What is the InChIKey of (1S,2R,3S,4R,5S)-1-[2-(2-amino-3-chloro-8-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.2.0]hept-6-yne-2,3-diol?
The InChIKey is VGDZXCKGIWLTFO-YSDALADHSA-N. The full InChI is InChI=1S/C24H20ClFN6O2/c25-15-9-12-2-1-11(16(26)17(12)31-22(15)28)3-6-24-7-4-14(24)18(19(33)20(24)34)32-8-5-13-21(27)29-10-30-23(13)32/h1-2,5,8-10,14,18-20,33-34H,3,6H2,(H2,28,31)(H2,27,29,30)/t14-,18-,19+,20+,24-/m1/s1.
What are the key properties of (1S,2R,3S,4R,5S)-1-[2-(2-amino-3-chloro-8-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.2.0]hept-6-yne-2,3-diol?
(1S,2R,3S,4R,5S)-1-[2-(2-amino-3-chloro-8-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.2.0]hept-6-yne-2,3-diol has a molecular weight of 478.92 g/mol, XLogP of 2.47, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R,5S)-1-[2-(2-amino-3-chloro-8-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.2.0]hept-6-yne-2,3-diol is sourced from PubChem (CID 138748178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).