(2S,3R,4R,5R)-2-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C20H23BrN4O6 — CID 163256647

IUPAC(2S,3R,4R,5R)-2-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCOc1ccc(CNc2ncnc3c2c(Br)cn3[C@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(OC)c1
InChIInChI=1S/C20H23BrN4O6/c1-29-11-4-3-10(13(5-11)30-2)6-22-18-15-12(21)7-25(19(15)24-9-23-18)20-17(28)16(27)14(8-26)31-20/h3-5,7,9,14,16-17,20,26-28H,6,8H2,1-2H3,(H,22,23,24)/t14-,16+,17-,20+/m1/s1
InChIKeyOAKUJVKLJBXPLA-ASKNOMKYSA-N
MW495.33 g/mol
LogP1.43
Rot. Bonds7

About (2S,3R,4R,5R)-2-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2S,3R,4R,5R)-2-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 163256647) has the molecular formula C20H23BrN4O6 and a molecular weight of 495.33 g/mol. Its IUPAC name is (2S,3R,4R,5R)-2-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4R,5R)-2-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID163256647
Molecular FormulaC20H23BrN4O6
Molecular Weight495.33 g/mol
Exact Mass494.08
IUPAC Name(2S,3R,4R,5R)-2-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCOc1ccc(CNc2ncnc3c2c(Br)cn3[C@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(OC)c1
InChIInChI=1S/C20H23BrN4O6/c1-29-11-4-3-10(13(5-11)30-2)6-22-18-15-12(21)7-25(19(15)24-9-23-18)20-17(28)16(27)14(8-26)31-20/h3-5,7,9,14,16-17,20,26-28H,6,8H2,1-2H3,(H,22,23,24)/t14-,16+,17-,20+/m1/s1
InChIKeyOAKUJVKLJBXPLA-ASKNOMKYSA-N
XLogP1.43
TPSA131.12 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.33
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2S,3R,4R,5R)-2-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Related Compounds

(2R,3S,5R)-5-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 163256839
(3S,4S,5R)-2-[6-[(2,4-dimethoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121399431
(3S,4S,5R)-2-[6-[(2-hydroxy-4-methoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121399368
(3aS,4R,6S,6aR)-4-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxylic acid
CID 163256871
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[(2,4,6-trimethoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 66754533
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(2,4,5-trimethoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 66754342
(2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(2-methoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121399345
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(2-methoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 10407877
(3R,4S,5R)-2-[6-[(4-hydroxy-2,5-dimethoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66753752
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121398032
(2S,3S,4R,5R)-5-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-[(3S)-piperidin-3-yl]oxolane-2-carboxamide
CID 170557666
CID 163256906
CID 163256906

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-2-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2S,3R,4R,5R)-2-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 163256647) is (2S,3R,4R,5R)-2-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2S,3R,4R,5R)-2-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2S,3R,4R,5R)-2-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol is COc1ccc(CNc2ncnc3c2c(Br)cn3[C@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(OC)c1.
What is the InChIKey of (2S,3R,4R,5R)-2-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is OAKUJVKLJBXPLA-ASKNOMKYSA-N. The full InChI is InChI=1S/C20H23BrN4O6/c1-29-11-4-3-10(13(5-11)30-2)6-22-18-15-12(21)7-25(19(15)24-9-23-18)20-17(28)16(27)14(8-26)31-20/h3-5,7,9,14,16-17,20,26-28H,6,8H2,1-2H3,(H,22,23,24)/t14-,16+,17-,20+/m1/s1.
What are the key properties of (2S,3R,4R,5R)-2-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2S,3R,4R,5R)-2-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 495.33 g/mol, XLogP of 1.43, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R)-2-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 163256647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).