N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide

C26H32N8O — CID 162643507

About N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide

N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide (PubChem CID 162643507) has the molecular formula C26H32N8O and a molecular weight of 472.60 g/mol. Its IUPAC name is N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide
• PubChem CID: 162643507
• Molecular Formula: C26H32N8O
• Molecular Weight: 472.60 g/mol
• Exact Mass: 472.27
• IUPAC Name: N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(/C=C/c2nc(Nc3cc(C(C)C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1
• InChI: InChI=1S/C26H32N8O/c1-5-26(35)27-20-9-6-19(7-10-20)8-11-22-28-23(29-24-16-21(18(2)3)31-32-24)17-25(30-22)34-14-12-33(4)13-15-34/h5-11,16-18H,1,12-15H2,2-4H3,(H,27,35)(H2,28,29,30,31,32)/b11-8+
• InChIKey: BNZAPGUSNOSNGF-DHZHZOJOSA-N
• XLogP: 4.11
• TPSA: 102.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.60
LogP ≤ 5	4.11
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-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide?

The IUPAC name of N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide (CID 162643507) is N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide.

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

The canonical SMILES for N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(/C=C/c2nc(Nc3cc(C(C)C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1.

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

The InChIKey is BNZAPGUSNOSNGF-DHZHZOJOSA-N. The full InChI is InChI=1S/C26H32N8O/c1-5-26(35)27-20-9-6-19(7-10-20)8-11-22-28-23(29-24-16-21(18(2)3)31-32-24)17-25(30-22)34-14-12-33(4)13-15-34/h5-11,16-18H,1,12-15H2,2-4H3,(H,27,35)(H2,28,29,30,31,32)/b11-8+.

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

N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide has a molecular weight of 472.60 g/mol, XLogP of 4.11, 8 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-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide is sourced from PubChem (CID 162643507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).