3-[2-[4-(cyclopropylamino)thieno[3,2-d]pyrimidin-7-yl]ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide

C33H33F3N6OS — CID 53346173

IUPAC3-[2-[4-(cyclopropylamino)thieno[3,2-d]pyrimidin-7-yl]ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4csc5c(NC6CC6)ncnc45)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C33H33F3N6OS/c1-3-41-12-14-42(15-13-41)18-24-8-9-27(17-28(24)33(34,35)36)40-32(43)23-5-4-21(2)22(16-23)6-7-25-19-44-30-29(25)37-20-38-31(30)39-26-10-11-26/h4-5,8-9,16-17,19-20,26H,3,10-15,18H2,1-2H3,(H,40,43)(H,37,38,39)
InChIKeyGNMVYCAFXUPAFS-UHFFFAOYSA-N
MW618.73 g/mol
LogP6.38
Rot. Bonds7

About 3-[2-[4-(cyclopropylamino)thieno[3,2-d]pyrimidin-7-yl]ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide

3-[2-[4-(cyclopropylamino)thieno[3,2-d]pyrimidin-7-yl]ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 53346173) has the molecular formula C33H33F3N6OS and a molecular weight of 618.73 g/mol. Its IUPAC name is 3-[2-[4-(cyclopropylamino)thieno[3,2-d]pyrimidin-7-yl]ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[2-[4-(cyclopropylamino)thieno[3,2-d]pyrimidin-7-yl]ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
PubChem CID53346173
Molecular FormulaC33H33F3N6OS
Molecular Weight618.73 g/mol
Exact Mass618.24
IUPAC Name3-[2-[4-(cyclopropylamino)thieno[3,2-d]pyrimidin-7-yl]ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4csc5c(NC6CC6)ncnc45)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C33H33F3N6OS/c1-3-41-12-14-42(15-13-41)18-24-8-9-27(17-28(24)33(34,35)36)40-32(43)23-5-4-21(2)22(16-23)6-7-25-19-44-30-29(25)37-20-38-31(30)39-26-10-11-26/h4-5,8-9,16-17,19-20,26H,3,10-15,18H2,1-2H3,(H,40,43)(H,37,38,39)
InChIKeyGNMVYCAFXUPAFS-UHFFFAOYSA-N
XLogP6.38
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.73
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(cyclopropylamino)thieno[3,2-d]pyrimidin-7-yl]ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-[2-[4-(cyclopropylamino)thieno[3,2-d]pyrimidin-7-yl]ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 53346173) is 3-[2-[4-(cyclopropylamino)thieno[3,2-d]pyrimidin-7-yl]ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[2-[4-(cyclopropylamino)thieno[3,2-d]pyrimidin-7-yl]ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[2-[4-(cyclopropylamino)thieno[3,2-d]pyrimidin-7-yl]ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide is CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4csc5c(NC6CC6)ncnc45)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of 3-[2-[4-(cyclopropylamino)thieno[3,2-d]pyrimidin-7-yl]ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is GNMVYCAFXUPAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N6OS/c1-3-41-12-14-42(15-13-41)18-24-8-9-27(17-28(24)33(34,35)36)40-32(43)23-5-4-21(2)22(16-23)6-7-25-19-44-30-29(25)37-20-38-31(30)39-26-10-11-26/h4-5,8-9,16-17,19-20,26H,3,10-15,18H2,1-2H3,(H,40,43)(H,37,38,39).
What are the key properties of 3-[2-[4-(cyclopropylamino)thieno[3,2-d]pyrimidin-7-yl]ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
3-[2-[4-(cyclopropylamino)thieno[3,2-d]pyrimidin-7-yl]ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 618.73 g/mol, XLogP of 6.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(cyclopropylamino)thieno[3,2-d]pyrimidin-7-yl]ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 53346173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).