7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]-2,3-dihydroisoindol-1-one

C28H32N8O2 — CID 164926538

About 7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]-2,3-dihydroisoindol-1-one

7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]-2,3-dihydroisoindol-1-one (PubChem CID 164926538) has the molecular formula C28H32N8O2 and a molecular weight of 512.62 g/mol. Its IUPAC name is 7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]-2,3-dihydroisoindol-1-one.

Molecular Properties

• Compound Name: 7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]-2,3-dihydroisoindol-1-one
• PubChem CID: 164926538
• Molecular Formula: C28H32N8O2
• Molecular Weight: 512.62 g/mol
• Exact Mass: 512.26
• IUPAC Name: 7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]-2,3-dihydroisoindol-1-one
• SMILES: CN1CCN(c2ccc(Nc3ccc(-c4ccnc(N5CC6CCC(C5)O6)n4)c4c3C(=O)NC4)nc2)CC1
• InChI: InChI=1S/C28H32N8O2/c1-34-10-12-35(13-11-34)18-2-7-25(30-14-18)32-24-6-5-21(22-15-31-27(37)26(22)24)23-8-9-29-28(33-23)36-16-19-3-4-20(17-36)38-19/h2,5-9,14,19-20H,3-4,10-13,15-17H2,1H3,(H,30,32)(H,31,37)
• InChIKey: PYSLJRHNXVOLTD-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 98.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.62
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]-2,3-dihydroisoindol-1-one?

The IUPAC name of 7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]-2,3-dihydroisoindol-1-one (CID 164926538) is 7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]-2,3-dihydroisoindol-1-one.

What is the SMILES notation for 7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]-2,3-dihydroisoindol-1-one?

The canonical SMILES for 7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]-2,3-dihydroisoindol-1-one is CN1CCN(c2ccc(Nc3ccc(-c4ccnc(N5CC6CCC(C5)O6)n4)c4c3C(=O)NC4)nc2)CC1.

What is the InChIKey of 7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]-2,3-dihydroisoindol-1-one?

The InChIKey is PYSLJRHNXVOLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O2/c1-34-10-12-35(13-11-34)18-2-7-25(30-14-18)32-24-6-5-21(22-15-31-27(37)26(22)24)23-8-9-29-28(33-23)36-16-19-3-4-20(17-36)38-19/h2,5-9,14,19-20H,3-4,10-13,15-17H2,1H3,(H,30,32)(H,31,37).

What are the key properties of 7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]-2,3-dihydroisoindol-1-one?

7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]-2,3-dihydroisoindol-1-one has a molecular weight of 512.62 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 164926538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).