(E)-N-[3-[2-[(1-methylpyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]hex-2-enamide

C22H22N6O2S — CID 162658010

About (E)-N-[3-[2-[(1-methylpyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]hex-2-enamide

(E)-N-[3-[2-[(1-methylpyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]hex-2-enamide (PubChem CID 162658010) has the molecular formula C22H22N6O2S and a molecular weight of 434.53 g/mol. Its IUPAC name is (E)-N-[3-[2-[(1-methylpyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]hex-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3-[2-[(1-methylpyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]hex-2-enamide
• PubChem CID: 162658010
• Molecular Formula: C22H22N6O2S
• Molecular Weight: 434.53 g/mol
• Exact Mass: 434.15
• IUPAC Name: (E)-N-[3-[2-[(1-methylpyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]hex-2-enamide
• SMILES: CCC/C=C/C(=O)Nc1cccc(Oc2nc(Nc3ccn(C)n3)nc3ccsc23)c1
• InChI: InChI=1S/C22H22N6O2S/c1-3-4-5-9-19(29)23-15-7-6-8-16(14-15)30-21-20-17(11-13-31-20)24-22(26-21)25-18-10-12-28(2)27-18/h5-14H,3-4H2,1-2H3,(H,23,29)(H,24,25,26,27)/b9-5+
• InChIKey: ZXOSFXMDBVHACY-WEVVVXLNSA-N
• XLogP: 5.26
• TPSA: 93.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.53
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[2-[(1-methylpyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]hex-2-enamide?

The IUPAC name of (E)-N-[3-[2-[(1-methylpyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]hex-2-enamide (CID 162658010) is (E)-N-[3-[2-[(1-methylpyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]hex-2-enamide.

What is the SMILES notation for (E)-N-[3-[2-[(1-methylpyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]hex-2-enamide?

The canonical SMILES for (E)-N-[3-[2-[(1-methylpyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]hex-2-enamide is CCC/C=C/C(=O)Nc1cccc(Oc2nc(Nc3ccn(C)n3)nc3ccsc23)c1.

What is the InChIKey of (E)-N-[3-[2-[(1-methylpyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]hex-2-enamide?

The InChIKey is ZXOSFXMDBVHACY-WEVVVXLNSA-N. The full InChI is InChI=1S/C22H22N6O2S/c1-3-4-5-9-19(29)23-15-7-6-8-16(14-15)30-21-20-17(11-13-31-20)24-22(26-21)25-18-10-12-28(2)27-18/h5-14H,3-4H2,1-2H3,(H,23,29)(H,24,25,26,27)/b9-5+.

What are the key properties of (E)-N-[3-[2-[(1-methylpyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]hex-2-enamide?

(E)-N-[3-[2-[(1-methylpyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]hex-2-enamide has a molecular weight of 434.53 g/mol, XLogP of 5.26, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-[2-[(1-methylpyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]hex-2-enamide is sourced from PubChem (CID 162658010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).