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

C20H23BrN4O5 — CID 163256839

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(2R,3S,5R)-5-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol
SMILESCOc1ccc(CNc2ncnc3c2c(Br)cn3[C@H]2C[C@H](O)[C@@H](CO)O2)c(OC)c1
InChIInChI=1S/C20H23BrN4O5/c1-28-12-4-3-11(15(5-12)29-2)7-22-19-18-13(21)8-25(20(18)24-10-23-19)17-6-14(27)16(9-26)30-17/h3-5,8,10,14,16-17,26-27H,6-7,9H2,1-2H3,(H,22,23,24)/t14-,16+,17+/m0/s1
InChIKeyHSFBOLLHENYUOU-USXIJHARSA-N
MW479.33 g/mol
LogP2.46
Rot. Bonds7

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

(2R,3S,5R)-5-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 163256839) has the molecular formula C20H23BrN4O5 and a molecular weight of 479.33 g/mol. Its IUPAC name is (2R,3S,5R)-5-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,5R)-5-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol
PubChem CID163256839
Molecular FormulaC20H23BrN4O5
Molecular Weight479.33 g/mol
Exact Mass478.09
IUPAC Name(2R,3S,5R)-5-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol
SMILESCOc1ccc(CNc2ncnc3c2c(Br)cn3[C@H]2C[C@H](O)[C@@H](CO)O2)c(OC)c1
InChIInChI=1S/C20H23BrN4O5/c1-28-12-4-3-11(15(5-12)29-2)7-22-19-18-13(21)8-25(20(18)24-10-23-19)17-6-14(27)16(9-26)30-17/h3-5,8,10,14,16-17,26-27H,6-7,9H2,1-2H3,(H,22,23,24)/t14-,16+,17+/m0/s1
InChIKeyHSFBOLLHENYUOU-USXIJHARSA-N
XLogP2.46
TPSA110.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.33
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (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) is (2R,3S,5R)-5-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3S,5R)-5-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3S,5R)-5-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol is COc1ccc(CNc2ncnc3c2c(Br)cn3[C@H]2C[C@H](O)[C@@H](CO)O2)c(OC)c1.
What is the InChIKey of (2R,3S,5R)-5-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is HSFBOLLHENYUOU-USXIJHARSA-N. The full InChI is InChI=1S/C20H23BrN4O5/c1-28-12-4-3-11(15(5-12)29-2)7-22-19-18-13(21)8-25(20(18)24-10-23-19)17-6-14(27)16(9-26)30-17/h3-5,8,10,14,16-17,26-27H,6-7,9H2,1-2H3,(H,22,23,24)/t14-,16+,17+/m0/s1.
What are the key properties of (2R,3S,5R)-5-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol?
(2R,3S,5R)-5-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 479.33 g/mol, XLogP of 2.46, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 163256839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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