1-[4-[4-[4-(4-methylpiperazin-1-yl)-6-[[5-(oxetan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]phenyl]piperidin-1-yl]prop-2-en-1-one

C29H36N8O2 — CID 162671543

About 1-[4-[4-[4-(4-methylpiperazin-1-yl)-6-[[5-(oxetan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]phenyl]piperidin-1-yl]prop-2-en-1-one

1-[4-[4-[4-(4-methylpiperazin-1-yl)-6-[[5-(oxetan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]phenyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 162671543) has the molecular formula C29H36N8O2 and a molecular weight of 528.66 g/mol. Its IUPAC name is 1-[4-[4-[4-(4-methylpiperazin-1-yl)-6-[[5-(oxetan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]phenyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-[4-(4-methylpiperazin-1-yl)-6-[[5-(oxetan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]phenyl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 162671543
• Molecular Formula: C29H36N8O2
• Molecular Weight: 528.66 g/mol
• Exact Mass: 528.30
• IUPAC Name: 1-[4-[4-[4-(4-methylpiperazin-1-yl)-6-[[5-(oxetan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]phenyl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(c2ccc(-c3nc(Nc4cc(C5COC5)[nH]n4)cc(N4CCN(C)CC4)n3)cc2)CC1
• InChI: InChI=1S/C29H36N8O2/c1-3-28(38)37-10-8-21(9-11-37)20-4-6-22(7-5-20)29-31-25(17-27(32-29)36-14-12-35(2)13-15-36)30-26-16-24(33-34-26)23-18-39-19-23/h3-7,16-17,21,23H,1,8-15,18-19H2,2H3,(H2,30,31,32,33,34)
• InChIKey: GVVDKQTYITWXIQ-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 102.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.66
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-(4-methylpiperazin-1-yl)-6-[[5-(oxetan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]phenyl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[4-[4-(4-methylpiperazin-1-yl)-6-[[5-(oxetan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]phenyl]piperidin-1-yl]prop-2-en-1-one (CID 162671543) is 1-[4-[4-[4-(4-methylpiperazin-1-yl)-6-[[5-(oxetan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]phenyl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[4-[4-(4-methylpiperazin-1-yl)-6-[[5-(oxetan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]phenyl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[4-[4-(4-methylpiperazin-1-yl)-6-[[5-(oxetan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]phenyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(c2ccc(-c3nc(Nc4cc(C5COC5)[nH]n4)cc(N4CCN(C)CC4)n3)cc2)CC1.

What is the InChIKey of 1-[4-[4-[4-(4-methylpiperazin-1-yl)-6-[[5-(oxetan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]phenyl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is GVVDKQTYITWXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O2/c1-3-28(38)37-10-8-21(9-11-37)20-4-6-22(7-5-20)29-31-25(17-27(32-29)36-14-12-35(2)13-15-36)30-26-16-24(33-34-26)23-18-39-19-23/h3-7,16-17,21,23H,1,8-15,18-19H2,2H3,(H2,30,31,32,33,34).

What are the key properties of 1-[4-[4-[4-(4-methylpiperazin-1-yl)-6-[[5-(oxetan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]phenyl]piperidin-1-yl]prop-2-en-1-one?

1-[4-[4-[4-(4-methylpiperazin-1-yl)-6-[[5-(oxetan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]phenyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 528.66 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-(4-methylpiperazin-1-yl)-6-[[5-(oxetan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]phenyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 162671543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).