2-[4-[(1R)-1-[6-(4,6-dimethoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]phenyl]-1-ethylimidazol-4-ol

C24H24N8O3 — CID 175625323

IUPAC2-[4-[(1R)-1-[6-(4,6-dimethoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]phenyl]-1-ethylimidazol-4-ol
SMILESCCn1cc(O)nc1-c1ccc([C@@H](C)n2ncc3cnc(-c4c(OC)ncnc4OC)nc32)cc1
InChIInChI=1S/C24H24N8O3/c1-5-31-12-18(33)29-21(31)16-8-6-15(7-9-16)14(2)32-22-17(11-28-32)10-25-20(30-22)19-23(34-3)26-13-27-24(19)35-4/h6-14,33H,5H2,1-4H3/t14-/m1/s1
InChIKeyAUYPWEOCDHGLNY-CQSZACIVSA-N
MW472.51 g/mol
LogP3.50
Rot. Bonds7

About 2-[4-[(1R)-1-[6-(4,6-dimethoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]phenyl]-1-ethylimidazol-4-ol

2-[4-[(1R)-1-[6-(4,6-dimethoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]phenyl]-1-ethylimidazol-4-ol (PubChem CID 175625323) has the molecular formula C24H24N8O3 and a molecular weight of 472.51 g/mol. Its IUPAC name is 2-[4-[(1R)-1-[6-(4,6-dimethoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]phenyl]-1-ethylimidazol-4-ol.

Molecular Properties

Compound Name2-[4-[(1R)-1-[6-(4,6-dimethoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]phenyl]-1-ethylimidazol-4-ol
PubChem CID175625323
Molecular FormulaC24H24N8O3
Molecular Weight472.51 g/mol
Exact Mass472.20
IUPAC Name2-[4-[(1R)-1-[6-(4,6-dimethoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]phenyl]-1-ethylimidazol-4-ol
SMILESCCn1cc(O)nc1-c1ccc([C@@H](C)n2ncc3cnc(-c4c(OC)ncnc4OC)nc32)cc1
InChIInChI=1S/C24H24N8O3/c1-5-31-12-18(33)29-21(31)16-8-6-15(7-9-16)14(2)32-22-17(11-28-32)10-25-20(30-22)19-23(34-3)26-13-27-24(19)35-4/h6-14,33H,5H2,1-4H3/t14-/m1/s1
InChIKeyAUYPWEOCDHGLNY-CQSZACIVSA-N
XLogP3.50
TPSA125.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.51
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R)-1-[6-(4,6-dimethoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]phenyl]-1-ethylimidazol-4-ol?
The IUPAC name of 2-[4-[(1R)-1-[6-(4,6-dimethoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]phenyl]-1-ethylimidazol-4-ol (CID 175625323) is 2-[4-[(1R)-1-[6-(4,6-dimethoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]phenyl]-1-ethylimidazol-4-ol.
What is the SMILES notation for 2-[4-[(1R)-1-[6-(4,6-dimethoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]phenyl]-1-ethylimidazol-4-ol?
The canonical SMILES for 2-[4-[(1R)-1-[6-(4,6-dimethoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]phenyl]-1-ethylimidazol-4-ol is CCn1cc(O)nc1-c1ccc([C@@H](C)n2ncc3cnc(-c4c(OC)ncnc4OC)nc32)cc1.
What is the InChIKey of 2-[4-[(1R)-1-[6-(4,6-dimethoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]phenyl]-1-ethylimidazol-4-ol?
The InChIKey is AUYPWEOCDHGLNY-CQSZACIVSA-N. The full InChI is InChI=1S/C24H24N8O3/c1-5-31-12-18(33)29-21(31)16-8-6-15(7-9-16)14(2)32-22-17(11-28-32)10-25-20(30-22)19-23(34-3)26-13-27-24(19)35-4/h6-14,33H,5H2,1-4H3/t14-/m1/s1.
What are the key properties of 2-[4-[(1R)-1-[6-(4,6-dimethoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]phenyl]-1-ethylimidazol-4-ol?
2-[4-[(1R)-1-[6-(4,6-dimethoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]phenyl]-1-ethylimidazol-4-ol has a molecular weight of 472.51 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1R)-1-[6-(4,6-dimethoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]phenyl]-1-ethylimidazol-4-ol is sourced from PubChem (CID 175625323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).