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

C25H30FN5O2 — CID 148663738

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

6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-1H-isoindole (PubChem CID 148663738) has the molecular formula C25H30FN5O2 and a molecular weight of 451.55 g/mol. Its IUPAC name is 6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-1H-isoindole.

Molecular Properties

• Compound Name: 6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-1H-isoindole
• PubChem CID: 148663738
• Molecular Formula: C25H30FN5O2
• Molecular Weight: 451.55 g/mol
• Exact Mass: 451.24
• IUPAC Name: 6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-1H-isoindole
• SMILES: CC1(Oc2cc3c(cc2F)CN=C3c2cc(N3CCN(CC4CCCO4)CC3)ncn2)CC1
• InChI: InChI=1S/C25H30FN5O2/c1-25(4-5-25)33-22-12-19-17(11-20(22)26)14-27-24(19)21-13-23(29-16-28-21)31-8-6-30(7-9-31)15-18-3-2-10-32-18/h11-13,16,18H,2-10,14-15H2,1H3
• InChIKey: NOHULDZDLFDMSH-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 63.08 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.55
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-1H-isoindole?

The IUPAC name of 6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-1H-isoindole (CID 148663738) is 6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-1H-isoindole.

What is the SMILES notation for 6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-1H-isoindole?

The canonical SMILES for 6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-1H-isoindole is CC1(Oc2cc3c(cc2F)CN=C3c2cc(N3CCN(CC4CCCO4)CC3)ncn2)CC1.

What is the InChIKey of 6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-1H-isoindole?

The InChIKey is NOHULDZDLFDMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O2/c1-25(4-5-25)33-22-12-19-17(11-20(22)26)14-27-24(19)21-13-23(29-16-28-21)31-8-6-30(7-9-31)15-18-3-2-10-32-18/h11-13,16,18H,2-10,14-15H2,1H3.

What are the key properties of 6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-1H-isoindole?

6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-1H-isoindole has a molecular weight of 451.55 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-1H-isoindole is sourced from PubChem (CID 148663738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).