3-[6-(3,3-difluoroazetidin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole

C18H18F2N4O — CID 158756160

IUPAC3-[6-(3,3-difluoroazetidin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole
SMILESCC(C)Oc1ccc2c(c1)C(c1cc(N3CC(F)(F)C3)ncn1)=NC2
InChIInChI=1S/C18H18F2N4O/c1-11(2)25-13-4-3-12-7-21-17(14(12)5-13)15-6-16(23-10-22-15)24-8-18(19,20)9-24/h3-6,10-11H,7-9H2,1-2H3
InChIKeyIOCIXKBNECZDLZ-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.07
Rot. Bonds4

About 3-[6-(3,3-difluoroazetidin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole

3-[6-(3,3-difluoroazetidin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole (PubChem CID 158756160) has the molecular formula C18H18F2N4O and a molecular weight of 344.37 g/mol. Its IUPAC name is 3-[6-(3,3-difluoroazetidin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole.

Molecular Properties

Compound Name3-[6-(3,3-difluoroazetidin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole
PubChem CID158756160
Molecular FormulaC18H18F2N4O
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name3-[6-(3,3-difluoroazetidin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole
SMILESCC(C)Oc1ccc2c(c1)C(c1cc(N3CC(F)(F)C3)ncn1)=NC2
InChIInChI=1S/C18H18F2N4O/c1-11(2)25-13-4-3-12-7-21-17(14(12)5-13)15-6-16(23-10-22-15)24-8-18(19,20)9-24/h3-6,10-11H,7-9H2,1-2H3
InChIKeyIOCIXKBNECZDLZ-UHFFFAOYSA-N
XLogP3.07
TPSA50.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[6-(3,3-difluoroazetidin-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine
CID 147379339
(3S,4S)-4-(dimethylamino)-1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol
CID 159726399
3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole
CID 157245093
5-propan-2-yloxy-3-[6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole
CID 157245094
5-(1-methylcyclopropyl)oxy-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole
CID 147980565
4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholine
CID 146914043
3-[6-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole
CID 159514532
(2R,6S)-4-[6-[6-(1-ethylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine
CID 147343969
1-[4-(6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]pyrrolidin-2-one
CID 160954151
4-[6-[6-[1-(methoxymethyl)cyclopropyl]oxy-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine
CID 161078113
3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(furan-3-yl)-1H-isoindole
CID 161136577
(2S,6R)-2,6-dimethyl-4-[6-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)pyrimidin-4-yl]morpholine
CID 158298103

Frequently Asked Questions

What is the IUPAC name of 3-[6-(3,3-difluoroazetidin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole?
The IUPAC name of 3-[6-(3,3-difluoroazetidin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole (CID 158756160) is 3-[6-(3,3-difluoroazetidin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole.
What is the SMILES notation for 3-[6-(3,3-difluoroazetidin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole?
The canonical SMILES for 3-[6-(3,3-difluoroazetidin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole is CC(C)Oc1ccc2c(c1)C(c1cc(N3CC(F)(F)C3)ncn1)=NC2.
What is the InChIKey of 3-[6-(3,3-difluoroazetidin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole?
The InChIKey is IOCIXKBNECZDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N4O/c1-11(2)25-13-4-3-12-7-21-17(14(12)5-13)15-6-16(23-10-22-15)24-8-18(19,20)9-24/h3-6,10-11H,7-9H2,1-2H3.
What are the key properties of 3-[6-(3,3-difluoroazetidin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole?
3-[6-(3,3-difluoroazetidin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole has a molecular weight of 344.37 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(3,3-difluoroazetidin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole is sourced from PubChem (CID 158756160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).