3-cyclopentyl-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[4,5-d]pyrimidin-7-amine

C28H26FN7O2 — CID 72721685

IUPAC3-cyclopentyl-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCc1ncc(COc2cc(F)cc(Oc3ccc(-n4nc(C5CCCC5)c5ncnc(N)c54)cc3)c2)cn1
InChIInChI=1S/C28H26FN7O2/c1-17-31-13-18(14-32-17)15-37-23-10-20(29)11-24(12-23)38-22-8-6-21(7-9-22)36-27-26(33-16-34-28(27)30)25(35-36)19-4-2-3-5-19/h6-14,16,19H,2-5,15H2,1H3,(H2,30,33,34)
InChIKeyPBBBXUSXYRAQLS-UHFFFAOYSA-N
MW511.56 g/mol
LogP5.66
Rot. Bonds7

About 3-cyclopentyl-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[4,5-d]pyrimidin-7-amine

3-cyclopentyl-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 72721685) has the molecular formula C28H26FN7O2 and a molecular weight of 511.56 g/mol. Its IUPAC name is 3-cyclopentyl-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name3-cyclopentyl-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[4,5-d]pyrimidin-7-amine
PubChem CID72721685
Molecular FormulaC28H26FN7O2
Molecular Weight511.56 g/mol
Exact Mass511.21
IUPAC Name3-cyclopentyl-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCc1ncc(COc2cc(F)cc(Oc3ccc(-n4nc(C5CCCC5)c5ncnc(N)c54)cc3)c2)cn1
InChIInChI=1S/C28H26FN7O2/c1-17-31-13-18(14-32-17)15-37-23-10-20(29)11-24(12-23)38-22-8-6-21(7-9-22)36-27-26(33-16-34-28(27)30)25(35-36)19-4-2-3-5-19/h6-14,16,19H,2-5,15H2,1H3,(H2,30,33,34)
InChIKeyPBBBXUSXYRAQLS-UHFFFAOYSA-N
XLogP5.66
TPSA113.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.56
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 3-cyclopentyl-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[4,5-d]pyrimidin-7-amine (CID 72721685) is 3-cyclopentyl-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 3-cyclopentyl-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 3-cyclopentyl-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[4,5-d]pyrimidin-7-amine is Cc1ncc(COc2cc(F)cc(Oc3ccc(-n4nc(C5CCCC5)c5ncnc(N)c54)cc3)c2)cn1.
What is the InChIKey of 3-cyclopentyl-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is PBBBXUSXYRAQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN7O2/c1-17-31-13-18(14-32-17)15-37-23-10-20(29)11-24(12-23)38-22-8-6-21(7-9-22)36-27-26(33-16-34-28(27)30)25(35-36)19-4-2-3-5-19/h6-14,16,19H,2-5,15H2,1H3,(H2,30,33,34).
What are the key properties of 3-cyclopentyl-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[4,5-d]pyrimidin-7-amine?
3-cyclopentyl-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 511.56 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 72721685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).