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

C27H25FN6O2S — CID 72694432

IUPAC1-cyclopentyl-3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ncc(COc2cc(F)cc(Oc3ccc(-c4nn(C5CCCC5)c5ncnc(N)c45)cc3)c2)s1
InChIInChI=1S/C27H25FN6O2S/c1-16-30-13-23(37-16)14-35-21-10-18(28)11-22(12-21)36-20-8-6-17(7-9-20)25-24-26(29)31-15-32-27(24)34(33-25)19-4-2-3-5-19/h6-13,15,19H,2-5,14H2,1H3,(H2,29,31,32)
InChIKeyWGMXYPGWIHBCRV-UHFFFAOYSA-N
MW516.60 g/mol
LogP6.47
Rot. Bonds7

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

1-cyclopentyl-3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 72694432) has the molecular formula C27H25FN6O2S and a molecular weight of 516.60 g/mol. Its IUPAC name is 1-cyclopentyl-3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-cyclopentyl-3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID72694432
Molecular FormulaC27H25FN6O2S
Molecular Weight516.60 g/mol
Exact Mass516.17
IUPAC Name1-cyclopentyl-3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ncc(COc2cc(F)cc(Oc3ccc(-c4nn(C5CCCC5)c5ncnc(N)c45)cc3)c2)s1
InChIInChI=1S/C27H25FN6O2S/c1-16-30-13-23(37-16)14-35-21-10-18(28)11-22(12-21)36-20-8-6-17(7-9-20)25-24-26(29)31-15-32-27(24)34(33-25)19-4-2-3-5-19/h6-13,15,19H,2-5,14H2,1H3,(H2,29,31,32)
InChIKeyWGMXYPGWIHBCRV-UHFFFAOYSA-N
XLogP6.47
TPSA100.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.60
LogP ≤ 56.47
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-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-cyclopentyl-3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 72694432) is 1-cyclopentyl-3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-cyclopentyl-3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-cyclopentyl-3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is Cc1ncc(COc2cc(F)cc(Oc3ccc(-c4nn(C5CCCC5)c5ncnc(N)c45)cc3)c2)s1.
What is the InChIKey of 1-cyclopentyl-3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is WGMXYPGWIHBCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6O2S/c1-16-30-13-23(37-16)14-35-21-10-18(28)11-22(12-21)36-20-8-6-17(7-9-20)25-24-26(29)31-15-32-27(24)34(33-25)19-4-2-3-5-19/h6-13,15,19H,2-5,14H2,1H3,(H2,29,31,32).
What are the key properties of 1-cyclopentyl-3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
1-cyclopentyl-3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 516.60 g/mol, XLogP of 6.47, 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-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 72694432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).