3-[4-amino-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol

C27H25FN6O3 — CID 72694943

IUPAC3-[4-amino-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol
SMILESCc1ccc(COc2cc(F)cc(Oc3ccc(-c4nn(CCCO)c5ncnc(N)c45)cc3)c2)cn1
InChIInChI=1S/C27H25FN6O3/c1-17-3-4-18(14-30-17)15-36-22-11-20(28)12-23(13-22)37-21-7-5-19(6-8-21)25-24-26(29)31-16-32-27(24)34(33-25)9-2-10-35/h3-8,11-14,16,35H,2,9-10,15H2,1H3,(H2,29,31,32)
InChIKeyZGSOSMQAJVTANP-UHFFFAOYSA-N
MW500.53 g/mol
LogP4.67
Rot. Bonds9

About 3-[4-amino-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol

3-[4-amino-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol (PubChem CID 72694943) has the molecular formula C27H25FN6O3 and a molecular weight of 500.53 g/mol. Its IUPAC name is 3-[4-amino-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4-amino-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol
PubChem CID72694943
Molecular FormulaC27H25FN6O3
Molecular Weight500.53 g/mol
Exact Mass500.20
IUPAC Name3-[4-amino-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol
SMILESCc1ccc(COc2cc(F)cc(Oc3ccc(-c4nn(CCCO)c5ncnc(N)c45)cc3)c2)cn1
InChIInChI=1S/C27H25FN6O3/c1-17-3-4-18(14-30-17)15-36-22-11-20(28)12-23(13-22)37-21-7-5-19(6-8-21)25-24-26(29)31-16-32-27(24)34(33-25)9-2-10-35/h3-8,11-14,16,35H,2,9-10,15H2,1H3,(H2,29,31,32)
InChIKeyZGSOSMQAJVTANP-UHFFFAOYSA-N
XLogP4.67
TPSA121.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.53
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol?
The IUPAC name of 3-[4-amino-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol (CID 72694943) is 3-[4-amino-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol.
What is the SMILES notation for 3-[4-amino-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol?
The canonical SMILES for 3-[4-amino-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol is Cc1ccc(COc2cc(F)cc(Oc3ccc(-c4nn(CCCO)c5ncnc(N)c45)cc3)c2)cn1.
What is the InChIKey of 3-[4-amino-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol?
The InChIKey is ZGSOSMQAJVTANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6O3/c1-17-3-4-18(14-30-17)15-36-22-11-20(28)12-23(13-22)37-21-7-5-19(6-8-21)25-24-26(29)31-16-32-27(24)34(33-25)9-2-10-35/h3-8,11-14,16,35H,2,9-10,15H2,1H3,(H2,29,31,32).
What are the key properties of 3-[4-amino-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol?
3-[4-amino-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol has a molecular weight of 500.53 g/mol, XLogP of 4.67, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol is sourced from PubChem (CID 72694943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).