4-methyl-3-[2-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]thieno[3,2-d]pyrimidin-4-yl]oxy-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide

C33H33F3N6O2S — CID 167041390

IUPAC4-methyl-3-[2-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]thieno[3,2-d]pyrimidin-4-yl]oxy-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
SMILESC=N/C=C\C(=C/C)c1nc(Oc2cc(C(=O)Nc3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)ccc2C)c2sccc2n1
InChIInChI=1S/C33H33F3N6O2S/c1-5-23(8-10-37-3)30-39-27-9-15-45-29(27)32(40-30)44-28-18-24(7-6-21(28)2)31(43)38-26-17-22(16-25(19-26)33(34,35)36)20-42-13-11-41(4)12-14-42/h5-10,15-19H,3,11-14,20H2,1-2,4H3,(H,38,43)/b10-8-,23-5+
InChIKeyPZBDKSVRJFMSFW-YBZHAQBFSA-N
MW634.73 g/mol
LogP7.43
Rot. Bonds9

About 4-methyl-3-[2-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]thieno[3,2-d]pyrimidin-4-yl]oxy-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide

4-methyl-3-[2-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]thieno[3,2-d]pyrimidin-4-yl]oxy-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 167041390) has the molecular formula C33H33F3N6O2S and a molecular weight of 634.73 g/mol. Its IUPAC name is 4-methyl-3-[2-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]thieno[3,2-d]pyrimidin-4-yl]oxy-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-[2-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]thieno[3,2-d]pyrimidin-4-yl]oxy-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
PubChem CID167041390
Molecular FormulaC33H33F3N6O2S
Molecular Weight634.73 g/mol
Exact Mass634.23
IUPAC Name4-methyl-3-[2-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]thieno[3,2-d]pyrimidin-4-yl]oxy-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
SMILESC=N/C=C\C(=C/C)c1nc(Oc2cc(C(=O)Nc3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)ccc2C)c2sccc2n1
InChIInChI=1S/C33H33F3N6O2S/c1-5-23(8-10-37-3)30-39-27-9-15-45-29(27)32(40-30)44-28-18-24(7-6-21(28)2)31(43)38-26-17-22(16-25(19-26)33(34,35)36)20-42-13-11-41(4)12-14-42/h5-10,15-19H,3,11-14,20H2,1-2,4H3,(H,38,43)/b10-8-,23-5+
InChIKeyPZBDKSVRJFMSFW-YBZHAQBFSA-N
XLogP7.43
TPSA82.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.73
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-methyl-3-[2-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]thieno[3,2-d]pyrimidin-4-yl]oxy-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]thieno[3,2-d]pyrimidin-4-yl]oxy-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-methyl-3-[2-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]thieno[3,2-d]pyrimidin-4-yl]oxy-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide (CID 167041390) is 4-methyl-3-[2-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]thieno[3,2-d]pyrimidin-4-yl]oxy-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-methyl-3-[2-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]thieno[3,2-d]pyrimidin-4-yl]oxy-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-methyl-3-[2-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]thieno[3,2-d]pyrimidin-4-yl]oxy-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide is C=N/C=C\C(=C/C)c1nc(Oc2cc(C(=O)Nc3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)ccc2C)c2sccc2n1.
What is the InChIKey of 4-methyl-3-[2-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]thieno[3,2-d]pyrimidin-4-yl]oxy-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is PZBDKSVRJFMSFW-YBZHAQBFSA-N. The full InChI is InChI=1S/C33H33F3N6O2S/c1-5-23(8-10-37-3)30-39-27-9-15-45-29(27)32(40-30)44-28-18-24(7-6-21(28)2)31(43)38-26-17-22(16-25(19-26)33(34,35)36)20-42-13-11-41(4)12-14-42/h5-10,15-19H,3,11-14,20H2,1-2,4H3,(H,38,43)/b10-8-,23-5+.
What are the key properties of 4-methyl-3-[2-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]thieno[3,2-d]pyrimidin-4-yl]oxy-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
4-methyl-3-[2-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]thieno[3,2-d]pyrimidin-4-yl]oxy-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 634.73 g/mol, XLogP of 7.43, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]thieno[3,2-d]pyrimidin-4-yl]oxy-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 167041390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).