3-[4-[3-[(1-benzylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C34H31FN6O3 — CID 118217350

IUPAC3-[4-[3-[(1-benzylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc(Oc3cc(F)cc(OCc4cccn4Cc4ccccc4)c3)cc1)nn2C1CCOCC1
InChIInChI=1S/C34H31FN6O3/c35-25-17-29(43-21-27-7-4-14-40(27)20-23-5-2-1-3-6-23)19-30(18-25)44-28-10-8-24(9-11-28)32-31-33(36)37-22-38-34(31)41(39-32)26-12-15-42-16-13-26/h1-11,14,17-19,22,26H,12-13,15-16,20-21H2,(H2,36,37,38)
InChIKeyGCSHVFYXVHWEIV-UHFFFAOYSA-N
MW590.66 g/mol
LogP6.79
Rot. Bonds9

About 3-[4-[3-[(1-benzylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

3-[4-[3-[(1-benzylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 118217350) has the molecular formula C34H31FN6O3 and a molecular weight of 590.66 g/mol. Its IUPAC name is 3-[4-[3-[(1-benzylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-[4-[3-[(1-benzylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID118217350
Molecular FormulaC34H31FN6O3
Molecular Weight590.66 g/mol
Exact Mass590.24
IUPAC Name3-[4-[3-[(1-benzylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc(Oc3cc(F)cc(OCc4cccn4Cc4ccccc4)c3)cc1)nn2C1CCOCC1
InChIInChI=1S/C34H31FN6O3/c35-25-17-29(43-21-27-7-4-14-40(27)20-23-5-2-1-3-6-23)19-30(18-25)44-28-10-8-24(9-11-28)32-31-33(36)37-22-38-34(31)41(39-32)26-12-15-42-16-13-26/h1-11,14,17-19,22,26H,12-13,15-16,20-21H2,(H2,36,37,38)
InChIKeyGCSHVFYXVHWEIV-UHFFFAOYSA-N
XLogP6.79
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.66
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[(1-benzylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-[4-[3-[(1-benzylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 118217350) is 3-[4-[3-[(1-benzylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-[4-[3-[(1-benzylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-[4-[3-[(1-benzylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(-c1ccc(Oc3cc(F)cc(OCc4cccn4Cc4ccccc4)c3)cc1)nn2C1CCOCC1.
What is the InChIKey of 3-[4-[3-[(1-benzylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is GCSHVFYXVHWEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN6O3/c35-25-17-29(43-21-27-7-4-14-40(27)20-23-5-2-1-3-6-23)19-30(18-25)44-28-10-8-24(9-11-28)32-31-33(36)37-22-38-34(31)41(39-32)26-12-15-42-16-13-26/h1-11,14,17-19,22,26H,12-13,15-16,20-21H2,(H2,36,37,38).
What are the key properties of 3-[4-[3-[(1-benzylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
3-[4-[3-[(1-benzylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 590.66 g/mol, XLogP of 6.79, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[(1-benzylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 118217350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).