N-[3-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

C27H28N6O2S — CID 56645136

About N-[3-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

N-[3-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 56645136) has the molecular formula C27H28N6O2S and a molecular weight of 500.63 g/mol. Its IUPAC name is N-[3-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
• PubChem CID: 56645136
• Molecular Formula: C27H28N6O2S
• Molecular Weight: 500.63 g/mol
• Exact Mass: 500.20
• IUPAC Name: N-[3-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(C)c3)nc3ccsc23)c1
• InChI: InChI=1S/C27H28N6O2S/c1-4-24(34)28-19-6-5-7-21(17-19)35-26-25-22(10-15-36-25)30-27(31-26)29-20-8-9-23(18(2)16-20)33-13-11-32(3)12-14-33/h4-10,15-17H,1,11-14H2,2-3H3,(H,28,34)(H,29,30,31)
• InChIKey: WGSIBYJLEIFZGF-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 82.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.63
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?

The IUPAC name of N-[3-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 56645136) is N-[3-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?

The canonical SMILES for N-[3-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(C)c3)nc3ccsc23)c1.

What is the InChIKey of N-[3-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?

The InChIKey is WGSIBYJLEIFZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2S/c1-4-24(34)28-19-6-5-7-21(17-19)35-26-25-22(10-15-36-25)30-27(31-26)29-20-8-9-23(18(2)16-20)33-13-11-32(3)12-14-33/h4-10,15-17H,1,11-14H2,2-3H3,(H,28,34)(H,29,30,31).

What are the key properties of N-[3-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?

N-[3-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 500.63 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 56645136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).