N-[4-(difluoromethoxy)-2-(4-methylpiperazin-1-yl)-5-[[4-(1-methylthieno[3,2-c]pyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C25H26F2N8O2S — CID 126667438

About N-[4-(difluoromethoxy)-2-(4-methylpiperazin-1-yl)-5-[[4-(1-methylthieno[3,2-c]pyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[4-(difluoromethoxy)-2-(4-methylpiperazin-1-yl)-5-[[4-(1-methylthieno[3,2-c]pyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 126667438) has the molecular formula C25H26F2N8O2S and a molecular weight of 540.60 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)-2-(4-methylpiperazin-1-yl)-5-[[4-(1-methylthieno[3,2-c]pyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-(difluoromethoxy)-2-(4-methylpiperazin-1-yl)-5-[[4-(1-methylthieno[3,2-c]pyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 126667438
• Molecular Formula: C25H26F2N8O2S
• Molecular Weight: 540.60 g/mol
• Exact Mass: 540.19
• IUPAC Name: N-[4-(difluoromethoxy)-2-(4-methylpiperazin-1-yl)-5-[[4-(1-methylthieno[3,2-c]pyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3nn(C)c4ccsc34)n2)c(OC(F)F)cc1N1CCN(C)CC1
• InChI: InChI=1S/C25H26F2N8O2S/c1-4-21(36)29-16-13-17(20(37-24(26)27)14-19(16)35-10-8-33(2)9-11-35)31-25-28-7-5-15(30-25)22-23-18(6-12-38-23)34(3)32-22/h4-7,12-14,24H,1,8-11H2,2-3H3,(H,29,36)(H,28,30,31)
• InChIKey: NZAJCESTDKKTKM-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.60
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethoxy)-2-(4-methylpiperazin-1-yl)-5-[[4-(1-methylthieno[3,2-c]pyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[4-(difluoromethoxy)-2-(4-methylpiperazin-1-yl)-5-[[4-(1-methylthieno[3,2-c]pyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 126667438) is N-[4-(difluoromethoxy)-2-(4-methylpiperazin-1-yl)-5-[[4-(1-methylthieno[3,2-c]pyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-(difluoromethoxy)-2-(4-methylpiperazin-1-yl)-5-[[4-(1-methylthieno[3,2-c]pyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[4-(difluoromethoxy)-2-(4-methylpiperazin-1-yl)-5-[[4-(1-methylthieno[3,2-c]pyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3nn(C)c4ccsc34)n2)c(OC(F)F)cc1N1CCN(C)CC1.

What is the InChIKey of N-[4-(difluoromethoxy)-2-(4-methylpiperazin-1-yl)-5-[[4-(1-methylthieno[3,2-c]pyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The InChIKey is NZAJCESTDKKTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N8O2S/c1-4-21(36)29-16-13-17(20(37-24(26)27)14-19(16)35-10-8-33(2)9-11-35)31-25-28-7-5-15(30-25)22-23-18(6-12-38-23)34(3)32-22/h4-7,12-14,24H,1,8-11H2,2-3H3,(H,29,36)(H,28,30,31).

What are the key properties of N-[4-(difluoromethoxy)-2-(4-methylpiperazin-1-yl)-5-[[4-(1-methylthieno[3,2-c]pyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

N-[4-(difluoromethoxy)-2-(4-methylpiperazin-1-yl)-5-[[4-(1-methylthieno[3,2-c]pyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 540.60 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(difluoromethoxy)-2-(4-methylpiperazin-1-yl)-5-[[4-(1-methylthieno[3,2-c]pyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 126667438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).