[8-[7-(4-bromo-2,6-dimethylphenyl)-2,5-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]methanol

C24H29BrN4O — CID 10004863

IUPAC[8-[7-(4-bromo-2,6-dimethylphenyl)-2,5-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]methanol
SMILESCc1nc(N2C3CCC2CC(CO)C3)c2c(C)cn(-c3c(C)cc(Br)cc3C)c2n1
InChIInChI=1S/C24H29BrN4O/c1-13-7-18(25)8-14(2)22(13)28-11-15(3)21-23(28)26-16(4)27-24(21)29-19-5-6-20(29)10-17(9-19)12-30/h7-8,11,17,19-20,30H,5-6,9-10,12H2,1-4H3
InChIKeyOEWHSXMWOOLHIX-UHFFFAOYSA-N
MW469.43 g/mol
LogP5.16
Rot. Bonds3

About [8-[7-(4-bromo-2,6-dimethylphenyl)-2,5-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]methanol

[8-[7-(4-bromo-2,6-dimethylphenyl)-2,5-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]methanol (PubChem CID 10004863) has the molecular formula C24H29BrN4O and a molecular weight of 469.43 g/mol. Its IUPAC name is [8-[7-(4-bromo-2,6-dimethylphenyl)-2,5-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]methanol.

Molecular Properties

Compound Name[8-[7-(4-bromo-2,6-dimethylphenyl)-2,5-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]methanol
PubChem CID10004863
Molecular FormulaC24H29BrN4O
Molecular Weight469.43 g/mol
Exact Mass468.15
IUPAC Name[8-[7-(4-bromo-2,6-dimethylphenyl)-2,5-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]methanol
SMILESCc1nc(N2C3CCC2CC(CO)C3)c2c(C)cn(-c3c(C)cc(Br)cc3C)c2n1
InChIInChI=1S/C24H29BrN4O/c1-13-7-18(25)8-14(2)22(13)28-11-15(3)21-23(28)26-16(4)27-24(21)29-19-5-6-20(29)10-17(9-19)12-30/h7-8,11,17,19-20,30H,5-6,9-10,12H2,1-4H3
InChIKeyOEWHSXMWOOLHIX-UHFFFAOYSA-N
XLogP5.16
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.43
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [8-[7-(4-bromo-2,6-dimethylphenyl)-2,5-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [8-[7-(4-bromo-2,6-dimethylphenyl)-2,5-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]methanol?
The IUPAC name of [8-[7-(4-bromo-2,6-dimethylphenyl)-2,5-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]methanol (CID 10004863) is [8-[7-(4-bromo-2,6-dimethylphenyl)-2,5-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]methanol.
What is the SMILES notation for [8-[7-(4-bromo-2,6-dimethylphenyl)-2,5-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]methanol?
The canonical SMILES for [8-[7-(4-bromo-2,6-dimethylphenyl)-2,5-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]methanol is Cc1nc(N2C3CCC2CC(CO)C3)c2c(C)cn(-c3c(C)cc(Br)cc3C)c2n1.
What is the InChIKey of [8-[7-(4-bromo-2,6-dimethylphenyl)-2,5-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]methanol?
The InChIKey is OEWHSXMWOOLHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrN4O/c1-13-7-18(25)8-14(2)22(13)28-11-15(3)21-23(28)26-16(4)27-24(21)29-19-5-6-20(29)10-17(9-19)12-30/h7-8,11,17,19-20,30H,5-6,9-10,12H2,1-4H3.
What are the key properties of [8-[7-(4-bromo-2,6-dimethylphenyl)-2,5-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]methanol?
[8-[7-(4-bromo-2,6-dimethylphenyl)-2,5-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]methanol has a molecular weight of 469.43 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[7-(4-bromo-2,6-dimethylphenyl)-2,5-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]methanol is sourced from PubChem (CID 10004863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).