3-[2-fluoro-4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C29H26F2N6O3 — CID 90075680

IUPAC3-[2-fluoro-4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(COc2cc(F)cc(Oc3ccc(-c4nn(C5CCOCC5)c5ncnc(N)c45)c(F)c3)c2)cn1
InChIInChI=1S/C29H26F2N6O3/c1-17-2-3-18(14-33-17)15-39-22-10-19(30)11-23(12-22)40-21-4-5-24(25(31)13-21)27-26-28(32)34-16-35-29(26)37(36-27)20-6-8-38-9-7-20/h2-5,10-14,16,20H,6-9,15H2,1H3,(H2,32,34,35)
InChIKeyPNGQTWCCUSVTSL-UHFFFAOYSA-N
MW544.56 g/mol
LogP5.78
Rot. Bonds7

About 3-[2-fluoro-4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

3-[2-fluoro-4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 90075680) has the molecular formula C29H26F2N6O3 and a molecular weight of 544.56 g/mol. Its IUPAC name is 3-[2-fluoro-4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-[2-fluoro-4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID90075680
Molecular FormulaC29H26F2N6O3
Molecular Weight544.56 g/mol
Exact Mass544.20
IUPAC Name3-[2-fluoro-4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(COc2cc(F)cc(Oc3ccc(-c4nn(C5CCOCC5)c5ncnc(N)c45)c(F)c3)c2)cn1
InChIInChI=1S/C29H26F2N6O3/c1-17-2-3-18(14-33-17)15-39-22-10-19(30)11-23(12-22)40-21-4-5-24(25(31)13-21)27-26-28(32)34-16-35-29(26)37(36-27)20-6-8-38-9-7-20/h2-5,10-14,16,20H,6-9,15H2,1H3,(H2,32,34,35)
InChIKeyPNGQTWCCUSVTSL-UHFFFAOYSA-N
XLogP5.78
TPSA110.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.56
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-[2-fluoro-4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 90075680) is 3-[2-fluoro-4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-[2-fluoro-4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-[2-fluoro-4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is Cc1ccc(COc2cc(F)cc(Oc3ccc(-c4nn(C5CCOCC5)c5ncnc(N)c45)c(F)c3)c2)cn1.
What is the InChIKey of 3-[2-fluoro-4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is PNGQTWCCUSVTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N6O3/c1-17-2-3-18(14-33-17)15-39-22-10-19(30)11-23(12-22)40-21-4-5-24(25(31)13-21)27-26-28(32)34-16-35-29(26)37(36-27)20-6-8-38-9-7-20/h2-5,10-14,16,20H,6-9,15H2,1H3,(H2,32,34,35).
What are the key properties of 3-[2-fluoro-4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
3-[2-fluoro-4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 544.56 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 90075680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).