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

C25H30N8O2S — CID 126667237

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

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylthieno[3,2-c]pyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 126667237) has the molecular formula C25H30N8O2S and a molecular weight of 506.64 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylthieno[3,2-c]pyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylthieno[3,2-c]pyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 126667237
• Molecular Formula: C25H30N8O2S
• Molecular Weight: 506.64 g/mol
• Exact Mass: 506.22
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-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)cc1N(C)CCN(C)C
• InChI: InChI=1S/C25H30N8O2S/c1-7-22(34)27-17-14-18(21(35-6)15-20(17)32(4)12-11-31(2)3)29-25-26-10-8-16(28-25)23-24-19(9-13-36-24)33(5)30-23/h7-10,13-15H,1,11-12H2,2-6H3,(H,27,34)(H,26,28,29)
• InChIKey: WEYUYAIVMACYDV-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.64
LogP ≤ 5	3.97
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-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylthieno[3,2-c]pyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylthieno[3,2-c]pyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 126667237) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-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-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylthieno[3,2-c]pyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-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)cc1N(C)CCN(C)C.

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

The InChIKey is WEYUYAIVMACYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O2S/c1-7-22(34)27-17-14-18(21(35-6)15-20(17)32(4)12-11-31(2)3)29-25-26-10-8-16(28-25)23-24-19(9-13-36-24)33(5)30-23/h7-10,13-15H,1,11-12H2,2-6H3,(H,27,34)(H,26,28,29).

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

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylthieno[3,2-c]pyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 506.64 g/mol, XLogP of 3.97, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylthieno[3,2-c]pyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 126667237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).