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

C25H28F2N8O2S — CID 126667198

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

N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylthieno[3,2-c]pyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 126667198) has the molecular formula C25H28F2N8O2S and a molecular weight of 542.62 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-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-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylthieno[3,2-c]pyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 126667198
• Molecular Formula: C25H28F2N8O2S
• Molecular Weight: 542.62 g/mol
• Exact Mass: 542.20
• IUPAC Name: N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-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)cc1N(C)CCN(C)C
• InChI: InChI=1S/C25H28F2N8O2S/c1-6-21(36)29-16-13-17(20(37-24(26)27)14-19(16)34(4)11-10-33(2)3)31-25-28-9-7-15(30-25)22-23-18(8-12-38-23)35(5)32-22/h6-9,12-14,24H,1,10-11H2,2-5H3,(H,29,36)(H,28,30,31)
• InChIKey: SXTZGSSZJOKVLL-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.62
LogP ≤ 5	4.56
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-[2-(dimethylamino)ethyl-methylamino]-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-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylthieno[3,2-c]pyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 126667198) is N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-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-[2-(dimethylamino)ethyl-methylamino]-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-[2-(dimethylamino)ethyl-methylamino]-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)cc1N(C)CCN(C)C.

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

The InChIKey is SXTZGSSZJOKVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N8O2S/c1-6-21(36)29-16-13-17(20(37-24(26)27)14-19(16)34(4)11-10-33(2)3)31-25-28-9-7-15(30-25)22-23-18(8-12-38-23)35(5)32-22/h6-9,12-14,24H,1,10-11H2,2-5H3,(H,29,36)(H,28,30,31).

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

N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylthieno[3,2-c]pyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 542.62 g/mol, XLogP of 4.56, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylthieno[3,2-c]pyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 126667198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).