2-[2-[4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]-4-pyridinyl]propan-2-ol

C28H32N6O2 — CID 158806572

About 2-[2-[4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]-4-pyridinyl]propan-2-ol

2-[2-[4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]-4-pyridinyl]propan-2-ol (PubChem CID 158806572) has the molecular formula C28H32N6O2 and a molecular weight of 484.60 g/mol. Its IUPAC name is 2-[2-[4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]-4-pyridinyl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[2-[4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]-4-pyridinyl]propan-2-ol
• PubChem CID: 158806572
• Molecular Formula: C28H32N6O2
• Molecular Weight: 484.60 g/mol
• Exact Mass: 484.26
• IUPAC Name: 2-[2-[4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]-4-pyridinyl]propan-2-ol
• SMILES: CC1(Oc2ccc3c(c2)C(c2cc(N4CCN(c5cc(C(C)(C)O)ccn5)CC4)ncn2)=NC3)CC1
• InChI: InChI=1S/C28H32N6O2/c1-27(2,35)20-6-9-29-24(14-20)33-10-12-34(13-11-33)25-16-23(31-18-32-25)26-22-15-21(36-28(3)7-8-28)5-4-19(22)17-30-26/h4-6,9,14-16,18,35H,7-8,10-13,17H2,1-3H3
• InChIKey: KRPAKGKYGFMFIV-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 86.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.60
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]-4-pyridinyl]propan-2-ol?

The IUPAC name of 2-[2-[4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]-4-pyridinyl]propan-2-ol (CID 158806572) is 2-[2-[4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]-4-pyridinyl]propan-2-ol.

What is the SMILES notation for 2-[2-[4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]-4-pyridinyl]propan-2-ol?

The canonical SMILES for 2-[2-[4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]-4-pyridinyl]propan-2-ol is CC1(Oc2ccc3c(c2)C(c2cc(N4CCN(c5cc(C(C)(C)O)ccn5)CC4)ncn2)=NC3)CC1.

What is the InChIKey of 2-[2-[4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]-4-pyridinyl]propan-2-ol?

The InChIKey is KRPAKGKYGFMFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O2/c1-27(2,35)20-6-9-29-24(14-20)33-10-12-34(13-11-33)25-16-23(31-18-32-25)26-22-15-21(36-28(3)7-8-28)5-4-19(22)17-30-26/h4-6,9,14-16,18,35H,7-8,10-13,17H2,1-3H3.

What are the key properties of 2-[2-[4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]-4-pyridinyl]propan-2-ol?

2-[2-[4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]-4-pyridinyl]propan-2-ol has a molecular weight of 484.60 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]-4-pyridinyl]propan-2-ol is sourced from PubChem (CID 158806572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).