(3S,4R,5R)-2-[[3-bromo-2-(dimethylamino)quinolin-7-yl]oxymethyl]-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-methylthiolane-3,4-diol

C23H23BrClN5O3S — CID 162464788

About (3S,4R,5R)-2-[[3-bromo-2-(dimethylamino)quinolin-7-yl]oxymethyl]-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-methylthiolane-3,4-diol

(3S,4R,5R)-2-[[3-bromo-2-(dimethylamino)quinolin-7-yl]oxymethyl]-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-methylthiolane-3,4-diol (PubChem CID 162464788) has the molecular formula C23H23BrClN5O3S and a molecular weight of 564.89 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-bromo-2-(dimethylamino)quinolin-7-yl]oxymethyl]-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-methylthiolane-3,4-diol.

Molecular Properties

• Compound Name: (3S,4R,5R)-2-[[3-bromo-2-(dimethylamino)quinolin-7-yl]oxymethyl]-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-methylthiolane-3,4-diol
• PubChem CID: 162464788
• Molecular Formula: C23H23BrClN5O3S
• Molecular Weight: 564.89 g/mol
• Exact Mass: 563.04
• IUPAC Name: (3S,4R,5R)-2-[[3-bromo-2-(dimethylamino)quinolin-7-yl]oxymethyl]-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-methylthiolane-3,4-diol
• SMILES: CN(C)c1nc2cc(OCC3(C)S[C@@H](n4ccc5c(Cl)ncnc54)[C@H](O)[C@@H]3O)ccc2cc1Br
• InChI: InChI=1S/C23H23BrClN5O3S/c1-23(10-33-13-5-4-12-8-15(24)21(29(2)3)28-16(12)9-13)18(32)17(31)22(34-23)30-7-6-14-19(25)26-11-27-20(14)30/h4-9,11,17-18,22,31-32H,10H2,1-3H3/t17-,18+,22-,23?/m1/s1
• InChIKey: VRZKXJYWBHADHT-XMFSCUQRSA-N
• XLogP: 4.27
• TPSA: 96.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.89
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-2-[[3-bromo-2-(dimethylamino)quinolin-7-yl]oxymethyl]-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-methylthiolane-3,4-diol?

The IUPAC name of (3S,4R,5R)-2-[[3-bromo-2-(dimethylamino)quinolin-7-yl]oxymethyl]-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-methylthiolane-3,4-diol (CID 162464788) is (3S,4R,5R)-2-[[3-bromo-2-(dimethylamino)quinolin-7-yl]oxymethyl]-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-methylthiolane-3,4-diol.

What is the SMILES notation for (3S,4R,5R)-2-[[3-bromo-2-(dimethylamino)quinolin-7-yl]oxymethyl]-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-methylthiolane-3,4-diol?

The canonical SMILES for (3S,4R,5R)-2-[[3-bromo-2-(dimethylamino)quinolin-7-yl]oxymethyl]-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-methylthiolane-3,4-diol is CN(C)c1nc2cc(OCC3(C)S[C@@H](n4ccc5c(Cl)ncnc54)[C@H](O)[C@@H]3O)ccc2cc1Br.

What is the InChIKey of (3S,4R,5R)-2-[[3-bromo-2-(dimethylamino)quinolin-7-yl]oxymethyl]-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-methylthiolane-3,4-diol?

The InChIKey is VRZKXJYWBHADHT-XMFSCUQRSA-N. The full InChI is InChI=1S/C23H23BrClN5O3S/c1-23(10-33-13-5-4-12-8-15(24)21(29(2)3)28-16(12)9-13)18(32)17(31)22(34-23)30-7-6-14-19(25)26-11-27-20(14)30/h4-9,11,17-18,22,31-32H,10H2,1-3H3/t17-,18+,22-,23?/m1/s1.

What are the key properties of (3S,4R,5R)-2-[[3-bromo-2-(dimethylamino)quinolin-7-yl]oxymethyl]-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-methylthiolane-3,4-diol?

(3S,4R,5R)-2-[[3-bromo-2-(dimethylamino)quinolin-7-yl]oxymethyl]-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-methylthiolane-3,4-diol has a molecular weight of 564.89 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R)-2-[[3-bromo-2-(dimethylamino)quinolin-7-yl]oxymethyl]-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-methylthiolane-3,4-diol is sourced from PubChem (CID 162464788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).