N-[3-[(Z,1Z)-1-[2-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylidenepyrimidin-4-ylidene]but-2-enyl]phenyl]prop-2-enamide

C29H31FN6O — CID 139311003

About N-[3-[(Z,1Z)-1-[2-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylidenepyrimidin-4-ylidene]but-2-enyl]phenyl]prop-2-enamide

N-[3-[(Z,1Z)-1-[2-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylidenepyrimidin-4-ylidene]but-2-enyl]phenyl]prop-2-enamide (PubChem CID 139311003) has the molecular formula C29H31FN6O and a molecular weight of 498.61 g/mol. Its IUPAC name is N-[3-[(Z,1Z)-1-[2-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylidenepyrimidin-4-ylidene]but-2-enyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[(Z,1Z)-1-[2-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylidenepyrimidin-4-ylidene]but-2-enyl]phenyl]prop-2-enamide
• PubChem CID: 139311003
• Molecular Formula: C29H31FN6O
• Molecular Weight: 498.61 g/mol
• Exact Mass: 498.25
• IUPAC Name: N-[3-[(Z,1Z)-1-[2-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylidenepyrimidin-4-ylidene]but-2-enyl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(C(/C=C\C)=c2\nc(Nc3ccc(N4CCN(C)CC4)cc3F)ncc2=C)c1
• InChI: InChI=1S/C29H31FN6O/c1-5-8-24(21-9-7-10-22(17-21)32-27(37)6-2)28-20(3)19-31-29(34-28)33-26-12-11-23(18-25(26)30)36-15-13-35(4)14-16-36/h5-12,17-19H,2-3,13-16H2,1,4H3,(H,32,37)(H,33,34)/b8-5-,28-24-
• InChIKey: ZBNPIRQNJBJYRW-CUBBWEDCSA-N
• XLogP: 3.42
• TPSA: 73.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.61
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(Z,1Z)-1-[2-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylidenepyrimidin-4-ylidene]but-2-enyl]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[(Z,1Z)-1-[2-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylidenepyrimidin-4-ylidene]but-2-enyl]phenyl]prop-2-enamide (CID 139311003) is N-[3-[(Z,1Z)-1-[2-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylidenepyrimidin-4-ylidene]but-2-enyl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[(Z,1Z)-1-[2-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylidenepyrimidin-4-ylidene]but-2-enyl]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[(Z,1Z)-1-[2-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylidenepyrimidin-4-ylidene]but-2-enyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(C(/C=C\C)=c2\nc(Nc3ccc(N4CCN(C)CC4)cc3F)ncc2=C)c1.

What is the InChIKey of N-[3-[(Z,1Z)-1-[2-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylidenepyrimidin-4-ylidene]but-2-enyl]phenyl]prop-2-enamide?

The InChIKey is ZBNPIRQNJBJYRW-CUBBWEDCSA-N. The full InChI is InChI=1S/C29H31FN6O/c1-5-8-24(21-9-7-10-22(17-21)32-27(37)6-2)28-20(3)19-31-29(34-28)33-26-12-11-23(18-25(26)30)36-15-13-35(4)14-16-36/h5-12,17-19H,2-3,13-16H2,1,4H3,(H,32,37)(H,33,34)/b8-5-,28-24-.

What are the key properties of N-[3-[(Z,1Z)-1-[2-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylidenepyrimidin-4-ylidene]but-2-enyl]phenyl]prop-2-enamide?

N-[3-[(Z,1Z)-1-[2-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylidenepyrimidin-4-ylidene]but-2-enyl]phenyl]prop-2-enamide has a molecular weight of 498.61 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(Z,1Z)-1-[2-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylidenepyrimidin-4-ylidene]but-2-enyl]phenyl]prop-2-enamide is sourced from PubChem (CID 139311003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).