[4-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone

C26H35N11O2 — CID 58514336

About [4-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone

[4-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 58514336) has the molecular formula C26H35N11O2 and a molecular weight of 533.64 g/mol. Its IUPAC name is [4-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone
• PubChem CID: 58514336
• Molecular Formula: C26H35N11O2
• Molecular Weight: 533.64 g/mol
• Exact Mass: 533.30
• IUPAC Name: [4-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone
• SMILES: CN1CCN(C(=O)N2CCC(n3ncc4c(-c5cnc(N)nc5)nc(N5CC6CCC(C5)O6)nc43)CC2)CC1
• InChI: InChI=1S/C26H35N11O2/c1-33-8-10-35(11-9-33)26(38)34-6-4-18(5-7-34)37-23-21(14-30-37)22(17-12-28-24(27)29-13-17)31-25(32-23)36-15-19-2-3-20(16-36)39-19/h12-14,18-20H,2-11,15-16H2,1H3,(H2,27,28,29)
• InChIKey: OIKPMJPCKPRYBT-UHFFFAOYSA-N
• XLogP: 1.24
• TPSA: 134.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.64
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone?

The IUPAC name of [4-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone (CID 58514336) is [4-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone.

What is the SMILES notation for [4-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone?

The canonical SMILES for [4-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)N2CCC(n3ncc4c(-c5cnc(N)nc5)nc(N5CC6CCC(C5)O6)nc43)CC2)CC1.

What is the InChIKey of [4-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone?

The InChIKey is OIKPMJPCKPRYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N11O2/c1-33-8-10-35(11-9-33)26(38)34-6-4-18(5-7-34)37-23-21(14-30-37)22(17-12-28-24(27)29-13-17)31-25(32-23)36-15-19-2-3-20(16-36)39-19/h12-14,18-20H,2-11,15-16H2,1H3,(H2,27,28,29).

What are the key properties of [4-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone?

[4-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 533.64 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 58514336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).