3-[4-[3-fluoro-5-[[1-(2-phenylmethoxyethyl)pyrrol-2-yl]methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C36H35FN6O4 — CID 118217344

IUPAC3-[4-[3-fluoro-5-[[1-(2-phenylmethoxyethyl)pyrrol-2-yl]methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc(Oc3cc(F)cc(OCc4cccn4CCOCc4ccccc4)c3)cc1)nn2C1CCOCC1
InChIInChI=1S/C36H35FN6O4/c37-27-19-31(46-23-29-7-4-14-42(29)15-18-45-22-25-5-2-1-3-6-25)21-32(20-27)47-30-10-8-26(9-11-30)34-33-35(38)39-24-40-36(33)43(41-34)28-12-16-44-17-13-28/h1-11,14,19-21,24,28H,12-13,15-18,22-23H2,(H2,38,39,40)
InChIKeyUCXCDVOYQKEQIV-UHFFFAOYSA-N
MW634.71 g/mol
LogP6.96
Rot. Bonds12

About 3-[4-[3-fluoro-5-[[1-(2-phenylmethoxyethyl)pyrrol-2-yl]methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

3-[4-[3-fluoro-5-[[1-(2-phenylmethoxyethyl)pyrrol-2-yl]methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 118217344) has the molecular formula C36H35FN6O4 and a molecular weight of 634.71 g/mol. Its IUPAC name is 3-[4-[3-fluoro-5-[[1-(2-phenylmethoxyethyl)pyrrol-2-yl]methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-[4-[3-fluoro-5-[[1-(2-phenylmethoxyethyl)pyrrol-2-yl]methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID118217344
Molecular FormulaC36H35FN6O4
Molecular Weight634.71 g/mol
Exact Mass634.27
IUPAC Name3-[4-[3-fluoro-5-[[1-(2-phenylmethoxyethyl)pyrrol-2-yl]methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc(Oc3cc(F)cc(OCc4cccn4CCOCc4ccccc4)c3)cc1)nn2C1CCOCC1
InChIInChI=1S/C36H35FN6O4/c37-27-19-31(46-23-29-7-4-14-42(29)15-18-45-22-25-5-2-1-3-6-25)21-32(20-27)47-30-10-8-26(9-11-30)34-33-35(38)39-24-40-36(33)43(41-34)28-12-16-44-17-13-28/h1-11,14,19-21,24,28H,12-13,15-18,22-23H2,(H2,38,39,40)
InChIKeyUCXCDVOYQKEQIV-UHFFFAOYSA-N
XLogP6.96
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.71
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-fluoro-5-[[1-(2-phenylmethoxyethyl)pyrrol-2-yl]methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-[4-[3-fluoro-5-[[1-(2-phenylmethoxyethyl)pyrrol-2-yl]methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 118217344) is 3-[4-[3-fluoro-5-[[1-(2-phenylmethoxyethyl)pyrrol-2-yl]methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-[4-[3-fluoro-5-[[1-(2-phenylmethoxyethyl)pyrrol-2-yl]methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-[4-[3-fluoro-5-[[1-(2-phenylmethoxyethyl)pyrrol-2-yl]methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(-c1ccc(Oc3cc(F)cc(OCc4cccn4CCOCc4ccccc4)c3)cc1)nn2C1CCOCC1.
What is the InChIKey of 3-[4-[3-fluoro-5-[[1-(2-phenylmethoxyethyl)pyrrol-2-yl]methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is UCXCDVOYQKEQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35FN6O4/c37-27-19-31(46-23-29-7-4-14-42(29)15-18-45-22-25-5-2-1-3-6-25)21-32(20-27)47-30-10-8-26(9-11-30)34-33-35(38)39-24-40-36(33)43(41-34)28-12-16-44-17-13-28/h1-11,14,19-21,24,28H,12-13,15-18,22-23H2,(H2,38,39,40).
What are the key properties of 3-[4-[3-fluoro-5-[[1-(2-phenylmethoxyethyl)pyrrol-2-yl]methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
3-[4-[3-fluoro-5-[[1-(2-phenylmethoxyethyl)pyrrol-2-yl]methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 634.71 g/mol, XLogP of 6.96, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-fluoro-5-[[1-(2-phenylmethoxyethyl)pyrrol-2-yl]methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 118217344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).