N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]prop-2-enamide

C26H36N8O — CID 162643318

About N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]prop-2-enamide

N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]prop-2-enamide (PubChem CID 162643318) has the molecular formula C26H36N8O and a molecular weight of 476.63 g/mol. Its IUPAC name is N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]prop-2-enamide
• PubChem CID: 162643318
• Molecular Formula: C26H36N8O
• Molecular Weight: 476.63 g/mol
• Exact Mass: 476.30
• IUPAC Name: N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]prop-2-enamide
• SMILES: C=CC(=O)NC12CCC(/C=C/c3nc(Nc4cc(C)[nH]n4)cc(N4CCN(C)CC4)n3)(CC1)CC2
• InChI: InChI=1S/C26H36N8O/c1-4-24(35)30-26-10-7-25(8-11-26,9-12-26)6-5-20-27-21(28-22-17-19(2)31-32-22)18-23(29-20)34-15-13-33(3)14-16-34/h4-6,17-18H,1,7-16H2,2-3H3,(H,30,35)(H2,27,28,29,31,32)/b6-5+
• InChIKey: GGEBDSBRZUARNY-AATRIKPKSA-N
• XLogP: 3.41
• TPSA: 102.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.63
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]prop-2-enamide?

The IUPAC name of N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]prop-2-enamide (CID 162643318) is N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]prop-2-enamide.

What is the SMILES notation for N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]prop-2-enamide?

The canonical SMILES for N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]prop-2-enamide is C=CC(=O)NC12CCC(/C=C/c3nc(Nc4cc(C)[nH]n4)cc(N4CCN(C)CC4)n3)(CC1)CC2.

What is the InChIKey of N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]prop-2-enamide?

The InChIKey is GGEBDSBRZUARNY-AATRIKPKSA-N. The full InChI is InChI=1S/C26H36N8O/c1-4-24(35)30-26-10-7-25(8-11-26,9-12-26)6-5-20-27-21(28-22-17-19(2)31-32-22)18-23(29-20)34-15-13-33(3)14-16-34/h4-6,17-18H,1,7-16H2,2-3H3,(H,30,35)(H2,27,28,29,31,32)/b6-5+.

What are the key properties of N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]prop-2-enamide?

N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]prop-2-enamide has a molecular weight of 476.63 g/mol, XLogP of 3.41, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]prop-2-enamide is sourced from PubChem (CID 162643318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).