(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

C25H24BrN5O2 — CID 164960356

IUPAC(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
SMILESCc1ncnc2c1ccn2[C@@H]1C[C@@]2(C=C[C@H](c3ccc4cc(Br)c(N)nc4c3)C2)[C@@H](O)[C@H]1O
InChIInChI=1S/C25H24BrN5O2/c1-13-17-5-7-31(24(17)29-12-28-13)20-11-25(22(33)21(20)32)6-4-16(10-25)14-2-3-15-8-18(26)23(27)30-19(15)9-14/h2-9,12,16,20-22,32-33H,10-11H2,1H3,(H2,27,30)/t16-,20+,21-,22-,25-/m0/s1
InChIKeyUJQFWAJFJDRVBU-TUBNONHHSA-N
MW506.40 g/mol
LogP4.03
Rot. Bonds2

About (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

(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 (PubChem CID 164960356) has the molecular formula C25H24BrN5O2 and a molecular weight of 506.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID164960356
Molecular FormulaC25H24BrN5O2
Molecular Weight506.40 g/mol
Exact Mass505.11
IUPAC Name(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
SMILESCc1ncnc2c1ccn2[C@@H]1C[C@@]2(C=C[C@H](c3ccc4cc(Br)c(N)nc4c3)C2)[C@@H](O)[C@H]1O
InChIInChI=1S/C25H24BrN5O2/c1-13-17-5-7-31(24(17)29-12-28-13)20-11-25(22(33)21(20)32)6-4-16(10-25)14-2-3-15-8-18(26)23(27)30-19(15)9-14/h2-9,12,16,20-22,32-33H,10-11H2,1H3,(H2,27,30)/t16-,20+,21-,22-,25-/m0/s1
InChIKeyUJQFWAJFJDRVBU-TUBNONHHSA-N
XLogP4.03
TPSA110.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.40
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ncnc2c1ccn2[C@@H]1C[C@@]2(C=C[C@H](c3ccc4cc(Br)c(N)nc4c3)C2)[C@@H](O)[C@H]1O.
What is the InChIKey of (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?
The InChIKey is UJQFWAJFJDRVBU-TUBNONHHSA-N. The full InChI is InChI=1S/C25H24BrN5O2/c1-13-17-5-7-31(24(17)29-12-28-13)20-11-25(22(33)21(20)32)6-4-16(10-25)14-2-3-15-8-18(26)23(27)30-19(15)9-14/h2-9,12,16,20-22,32-33H,10-11H2,1H3,(H2,27,30)/t16-,20+,21-,22-,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 506.40 g/mol, XLogP of 4.03, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 164960356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).