3-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C37H37F3N8O3S — CID 118669308

IUPAC3-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1csc2c(NC(=O)Nc3cc(C(C)(C)C)on3)ncnc12
InChIInChI=1S/C37H37F3N8O3S/c1-22-6-7-24(34(49)43-27-11-10-25(28(17-27)37(38,39)40)19-48-14-12-47(5)13-15-48)16-23(22)8-9-26-20-52-32-31(26)41-21-42-33(32)45-35(50)44-30-18-29(51-46-30)36(2,3)4/h6-7,10-11,16-18,20-21H,12-15,19H2,1-5H3,(H,43,49)(H2,41,42,44,45,46,50)
InChIKeyHJZRFLSDJLVADN-UHFFFAOYSA-N
MW730.82 g/mol
LogP7.35
Rot. Bonds6

About 3-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

3-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 118669308) has the molecular formula C37H37F3N8O3S and a molecular weight of 730.82 g/mol. Its IUPAC name is 3-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID118669308
Molecular FormulaC37H37F3N8O3S
Molecular Weight730.82 g/mol
Exact Mass730.27
IUPAC Name3-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1csc2c(NC(=O)Nc3cc(C(C)(C)C)on3)ncnc12
InChIInChI=1S/C37H37F3N8O3S/c1-22-6-7-24(34(49)43-27-11-10-25(28(17-27)37(38,39)40)19-48-14-12-47(5)13-15-48)16-23(22)8-9-26-20-52-32-31(26)41-21-42-33(32)45-35(50)44-30-18-29(51-46-30)36(2,3)4/h6-7,10-11,16-18,20-21H,12-15,19H2,1-5H3,(H,43,49)(H2,41,42,44,45,46,50)
InChIKeyHJZRFLSDJLVADN-UHFFFAOYSA-N
XLogP7.35
TPSA128.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.82
LogP ≤ 57.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 118669308) is 3-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1csc2c(NC(=O)Nc3cc(C(C)(C)C)on3)ncnc12.
What is the InChIKey of 3-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is HJZRFLSDJLVADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F3N8O3S/c1-22-6-7-24(34(49)43-27-11-10-25(28(17-27)37(38,39)40)19-48-14-12-47(5)13-15-48)16-23(22)8-9-26-20-52-32-31(26)41-21-42-33(32)45-35(50)44-30-18-29(51-46-30)36(2,3)4/h6-7,10-11,16-18,20-21H,12-15,19H2,1-5H3,(H,43,49)(H2,41,42,44,45,46,50).
What are the key properties of 3-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
3-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 730.82 g/mol, XLogP of 7.35, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 118669308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).