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6-fluoro-3-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole

C23H28FN5O2 — CID 153058913

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC6-fluoro-3-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole
SMILESCOCCN1CCN(c2cc(C3=NCc4cc(F)c(OC5(C)CC5)cc43)ncn2)CC1
InChIInChI=1S/C23H28FN5O2/c1-23(3-4-23)31-20-12-17-16(11-18(20)24)14-25-22(17)19-13-21(27-15-26-19)29-7-5-28(6-8-29)9-10-30-2/h11-13,15H,3-10,14H2,1-2H3
InChIKeyVJBBOCSSUJFJPU-UHFFFAOYSA-N
MW425.51 g/mol
LogP2.67
Rot. Bonds7

About 6-fluoro-3-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole

6-fluoro-3-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole (PubChem CID 153058913) has the molecular formula C23H28FN5O2 and a molecular weight of 425.51 g/mol. Its IUPAC name is 6-fluoro-3-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole.

Molecular Properties

Compound Name6-fluoro-3-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole
PubChem CID153058913
Molecular FormulaC23H28FN5O2
Molecular Weight425.51 g/mol
Exact Mass425.22
IUPAC Name6-fluoro-3-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole
SMILESCOCCN1CCN(c2cc(C3=NCc4cc(F)c(OC5(C)CC5)cc43)ncn2)CC1
InChIInChI=1S/C23H28FN5O2/c1-23(3-4-23)31-20-12-17-16(11-18(20)24)14-25-22(17)19-13-21(27-15-26-19)29-7-5-28(6-8-29)9-10-30-2/h11-13,15H,3-10,14H2,1-2H3
InChIKeyVJBBOCSSUJFJPU-UHFFFAOYSA-N
XLogP2.67
TPSA63.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole?
The IUPAC name of 6-fluoro-3-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole (CID 153058913) is 6-fluoro-3-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole.
What is the SMILES notation for 6-fluoro-3-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole?
The canonical SMILES for 6-fluoro-3-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole is COCCN1CCN(c2cc(C3=NCc4cc(F)c(OC5(C)CC5)cc43)ncn2)CC1.
What is the InChIKey of 6-fluoro-3-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole?
The InChIKey is VJBBOCSSUJFJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O2/c1-23(3-4-23)31-20-12-17-16(11-18(20)24)14-25-22(17)19-13-21(27-15-26-19)29-7-5-28(6-8-29)9-10-30-2/h11-13,15H,3-10,14H2,1-2H3.
What are the key properties of 6-fluoro-3-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole?
6-fluoro-3-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole has a molecular weight of 425.51 g/mol, XLogP of 2.67, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole is sourced from PubChem (CID 153058913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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