1-cyclopentyl-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

C27H26FN7O2 — CID 72694836

IUPAC1-cyclopentyl-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1cncc1COc1cc(F)cc(Oc2ccc(-c3nn(C4CCCC4)c4ncnc(N)c34)cc2)c1
InChIInChI=1S/C27H26FN7O2/c1-34-16-30-13-20(34)14-36-22-10-18(28)11-23(12-22)37-21-8-6-17(7-9-21)25-24-26(29)31-15-32-27(24)35(33-25)19-4-2-3-5-19/h6-13,15-16,19H,2-5,14H2,1H3,(H2,29,31,32)
InChIKeyNSVBIRKDBRNXOR-UHFFFAOYSA-N
MW499.55 g/mol
LogP5.43
Rot. Bonds7

About 1-cyclopentyl-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

1-cyclopentyl-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 72694836) has the molecular formula C27H26FN7O2 and a molecular weight of 499.55 g/mol. Its IUPAC name is 1-cyclopentyl-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-cyclopentyl-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID72694836
Molecular FormulaC27H26FN7O2
Molecular Weight499.55 g/mol
Exact Mass499.21
IUPAC Name1-cyclopentyl-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1cncc1COc1cc(F)cc(Oc2ccc(-c3nn(C4CCCC4)c4ncnc(N)c34)cc2)c1
InChIInChI=1S/C27H26FN7O2/c1-34-16-30-13-20(34)14-36-22-10-18(28)11-23(12-22)37-21-8-6-17(7-9-21)25-24-26(29)31-15-32-27(24)35(33-25)19-4-2-3-5-19/h6-13,15-16,19H,2-5,14H2,1H3,(H2,29,31,32)
InChIKeyNSVBIRKDBRNXOR-UHFFFAOYSA-N
XLogP5.43
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.55
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-cyclopentyl-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 72694836) is 1-cyclopentyl-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-cyclopentyl-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-cyclopentyl-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is Cn1cncc1COc1cc(F)cc(Oc2ccc(-c3nn(C4CCCC4)c4ncnc(N)c34)cc2)c1.
What is the InChIKey of 1-cyclopentyl-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is NSVBIRKDBRNXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN7O2/c1-34-16-30-13-20(34)14-36-22-10-18(28)11-23(12-22)37-21-8-6-17(7-9-21)25-24-26(29)31-15-32-27(24)35(33-25)19-4-2-3-5-19/h6-13,15-16,19H,2-5,14H2,1H3,(H2,29,31,32).
What are the key properties of 1-cyclopentyl-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
1-cyclopentyl-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 499.55 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 72694836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).