1-[4-methoxy-5-[[4-[2-(methylamino)phenyl]thieno[2,3-d]pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)anilino]prop-2-en-1-ol

C28H33N7O2S — CID 155322711

About 1-[4-methoxy-5-[[4-[2-(methylamino)phenyl]thieno[2,3-d]pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)anilino]prop-2-en-1-ol

1-[4-methoxy-5-[[4-[2-(methylamino)phenyl]thieno[2,3-d]pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)anilino]prop-2-en-1-ol (PubChem CID 155322711) has the molecular formula C28H33N7O2S and a molecular weight of 531.69 g/mol. Its IUPAC name is 1-[4-methoxy-5-[[4-[2-(methylamino)phenyl]thieno[2,3-d]pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)anilino]prop-2-en-1-ol.

Molecular Properties

• Compound Name: 1-[4-methoxy-5-[[4-[2-(methylamino)phenyl]thieno[2,3-d]pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)anilino]prop-2-en-1-ol
• PubChem CID: 155322711
• Molecular Formula: C28H33N7O2S
• Molecular Weight: 531.69 g/mol
• Exact Mass: 531.24
• IUPAC Name: 1-[4-methoxy-5-[[4-[2-(methylamino)phenyl]thieno[2,3-d]pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)anilino]prop-2-en-1-ol
• SMILES: C=CC(O)Nc1cc(Nc2nc(-c3ccccc3NC)c3ccsc3n2)c(OC)cc1N1CCN(C)CC1
• InChI: InChI=1S/C28H33N7O2S/c1-5-25(36)30-21-16-22(24(37-4)17-23(21)35-13-11-34(3)12-14-35)31-28-32-26(19-10-15-38-27(19)33-28)18-8-6-7-9-20(18)29-2/h5-10,15-17,25,29-30,36H,1,11-14H2,2-4H3,(H,31,32,33)
• InChIKey: MUJKKAFRAFFVFW-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 97.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.69
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-5-[[4-[2-(methylamino)phenyl]thieno[2,3-d]pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)anilino]prop-2-en-1-ol?

The IUPAC name of 1-[4-methoxy-5-[[4-[2-(methylamino)phenyl]thieno[2,3-d]pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)anilino]prop-2-en-1-ol (CID 155322711) is 1-[4-methoxy-5-[[4-[2-(methylamino)phenyl]thieno[2,3-d]pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)anilino]prop-2-en-1-ol.

What is the SMILES notation for 1-[4-methoxy-5-[[4-[2-(methylamino)phenyl]thieno[2,3-d]pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)anilino]prop-2-en-1-ol?

The canonical SMILES for 1-[4-methoxy-5-[[4-[2-(methylamino)phenyl]thieno[2,3-d]pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)anilino]prop-2-en-1-ol is C=CC(O)Nc1cc(Nc2nc(-c3ccccc3NC)c3ccsc3n2)c(OC)cc1N1CCN(C)CC1.

What is the InChIKey of 1-[4-methoxy-5-[[4-[2-(methylamino)phenyl]thieno[2,3-d]pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)anilino]prop-2-en-1-ol?

The InChIKey is MUJKKAFRAFFVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O2S/c1-5-25(36)30-21-16-22(24(37-4)17-23(21)35-13-11-34(3)12-14-35)31-28-32-26(19-10-15-38-27(19)33-28)18-8-6-7-9-20(18)29-2/h5-10,15-17,25,29-30,36H,1,11-14H2,2-4H3,(H,31,32,33).

What are the key properties of 1-[4-methoxy-5-[[4-[2-(methylamino)phenyl]thieno[2,3-d]pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)anilino]prop-2-en-1-ol?

1-[4-methoxy-5-[[4-[2-(methylamino)phenyl]thieno[2,3-d]pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)anilino]prop-2-en-1-ol has a molecular weight of 531.69 g/mol, XLogP of 4.82, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-methoxy-5-[[4-[2-(methylamino)phenyl]thieno[2,3-d]pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)anilino]prop-2-en-1-ol is sourced from PubChem (CID 155322711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).