(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

C22H22BrFN6O3 — CID 166027648

IUPAC(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
SMILESNc1nc2cc(OCC3(CF)C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2cc1Br
InChIInChI=1S/C22H22BrFN6O3/c23-14-5-11-1-2-12(6-15(11)29-20(14)26)33-9-22(8-24)7-16(17(31)18(22)32)30-4-3-13-19(25)27-10-28-21(13)30/h1-6,10,16-18,31-32H,7-9H2,(H2,26,29)(H2,25,27,28)/t16-,17+,18+,22?/m1/s1
InChIKeySUIDWLFFBCSNKI-FHSMGZOOSA-N
MW517.36 g/mol
LogP2.61
Rot. Bonds5

About (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

(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 (PubChem CID 166027648) has the molecular formula C22H22BrFN6O3 and a molecular weight of 517.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166027648
Molecular FormulaC22H22BrFN6O3
Molecular Weight517.36 g/mol
Exact Mass516.09
IUPAC Name(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
SMILESNc1nc2cc(OCC3(CF)C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2cc1Br
InChIInChI=1S/C22H22BrFN6O3/c23-14-5-11-1-2-12(6-15(11)29-20(14)26)33-9-22(8-24)7-16(17(31)18(22)32)30-4-3-13-19(25)27-10-28-21(13)30/h1-6,10,16-18,31-32H,7-9H2,(H2,26,29)(H2,25,27,28)/t16-,17+,18+,22?/m1/s1
InChIKeySUIDWLFFBCSNKI-FHSMGZOOSA-N
XLogP2.61
TPSA145.33 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.36
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(2R,3S,4R,5S,8S)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)spiro[4.4]nonane-3,4-diol
CID 155158366
(2R,3S,4R,5S,8S)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-azaspiro[4.5]decane-3,4-diol
CID 155159366
(1S,2R,3aR,4S,6aR)-4-(2-amino-3-bromoquinolin-7-yl)oxy-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol
CID 156705268
(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
(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
(2R,3S,4R,5S,7R)-7-(2-amino-3-bromoquinolin-7-yl)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)spiro[4.4]non-8-ene-3,4-diol
CID 164960356
(2R,3S,4R,5S,8S)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)spiro[4.4]nonane-3,4-diol
CID 155158365
(1S,2R,3R,5R)-3-[2-(2-amino-3-bromo-5-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-(fluoromethyl)cyclopentane-1,2-diol
CID 161335904
(3S,5R,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(3-bromo-2-chloroquinolin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol
CID 155158357
(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
(6R,7S,8R)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(1,3-benzothiazol-5-yloxy)spiro[3.4]octane-7,8-diol
CID 162495217
(1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-methylcyclopentane-1,2-diol
CID 158070095

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Nc1nc2cc(OCC3(CF)C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2cc1Br.
What is the InChIKey of (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?
The InChIKey is SUIDWLFFBCSNKI-FHSMGZOOSA-N. The full InChI is InChI=1S/C22H22BrFN6O3/c23-14-5-11-1-2-12(6-15(11)29-20(14)26)33-9-22(8-24)7-16(17(31)18(22)32)30-4-3-13-19(25)27-10-28-21(13)30/h1-6,10,16-18,31-32H,7-9H2,(H2,26,29)(H2,25,27,28)/t16-,17+,18+,22?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 517.36 g/mol, XLogP of 2.61, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166027648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).