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

C26H32N8O2S — CID 150869906

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

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3-ethylthieno[2,3-c]pyrazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 150869906) has the molecular formula C26H32N8O2S and a molecular weight of 520.66 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3-ethylthieno[2,3-c]pyrazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3-ethylthieno[2,3-c]pyrazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 150869906
• Molecular Formula: C26H32N8O2S
• Molecular Weight: 520.66 g/mol
• Exact Mass: 520.24
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3-ethylthieno[2,3-c]pyrazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-n3nc(CC)c4ccsc43)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C26H32N8O2S/c1-7-18-17-10-14-37-25(17)34(31-18)23-9-11-27-26(30-23)29-20-15-19(28-24(35)8-2)21(16-22(20)36-6)33(5)13-12-32(3)4/h8-11,14-16H,2,7,12-13H2,1,3-6H3,(H,28,35)(H,27,29,30)
• InChIKey: KTUUJBNEONBZLK-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.66
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-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3-ethylthieno[2,3-c]pyrazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3-ethylthieno[2,3-c]pyrazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 150869906) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3-ethylthieno[2,3-c]pyrazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3-ethylthieno[2,3-c]pyrazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3-ethylthieno[2,3-c]pyrazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-n3nc(CC)c4ccsc43)n2)c(OC)cc1N(C)CCN(C)C.

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

The InChIKey is KTUUJBNEONBZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O2S/c1-7-18-17-10-14-37-25(17)34(31-18)23-9-11-27-26(30-23)29-20-15-19(28-24(35)8-2)21(16-22(20)36-6)33(5)13-12-32(3)4/h8-11,14-16H,2,7,12-13H2,1,3-6H3,(H,28,35)(H,27,29,30).

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

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3-ethylthieno[2,3-c]pyrazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 520.66 g/mol, XLogP of 4.31, 11 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]-5-[[4-(3-ethylthieno[2,3-c]pyrazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 150869906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).