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

C31H35F3N6OS — CID 157213739

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

3-[4-(cyclopropylamino)-2H-thieno[3,2-d]pyrimidin-1-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 157213739) has the molecular formula C31H35F3N6OS and a molecular weight of 596.72 g/mol. Its IUPAC name is 3-[4-(cyclopropylamino)-2H-thieno[3,2-d]pyrimidin-1-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[4-(cyclopropylamino)-2H-thieno[3,2-d]pyrimidin-1-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
• PubChem CID: 157213739
• Molecular Formula: C31H35F3N6OS
• Molecular Weight: 596.72 g/mol
• Exact Mass: 596.25
• IUPAC Name: 3-[4-(cyclopropylamino)-2H-thieno[3,2-d]pyrimidin-1-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
• SMILES: CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(N4CN=C(NC5CC5)c5sccc54)c3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C31H35F3N6OS/c1-3-38-11-13-39(14-12-38)18-22-6-7-24(17-25(22)31(32,33)34)37-30(41)21-5-4-20(2)27(16-21)40-19-35-29(36-23-8-9-23)28-26(40)10-15-42-28/h4-7,10,15-17,23H,3,8-9,11-14,18-19H2,1-2H3,(H,35,36)(H,37,41)
• InChIKey: ASEHFRVJQIBMEA-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 63.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.72
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclopropylamino)-2H-thieno[3,2-d]pyrimidin-1-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?

The IUPAC name of 3-[4-(cyclopropylamino)-2H-thieno[3,2-d]pyrimidin-1-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 157213739) is 3-[4-(cyclopropylamino)-2H-thieno[3,2-d]pyrimidin-1-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide.

What is the SMILES notation for 3-[4-(cyclopropylamino)-2H-thieno[3,2-d]pyrimidin-1-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?

The canonical SMILES for 3-[4-(cyclopropylamino)-2H-thieno[3,2-d]pyrimidin-1-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide is CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(N4CN=C(NC5CC5)c5sccc54)c3)cc2C(F)(F)F)CC1.

What is the InChIKey of 3-[4-(cyclopropylamino)-2H-thieno[3,2-d]pyrimidin-1-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?

The InChIKey is ASEHFRVJQIBMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N6OS/c1-3-38-11-13-39(14-12-38)18-22-6-7-24(17-25(22)31(32,33)34)37-30(41)21-5-4-20(2)27(16-21)40-19-35-29(36-23-8-9-23)28-26(40)10-15-42-28/h4-7,10,15-17,23H,3,8-9,11-14,18-19H2,1-2H3,(H,35,36)(H,37,41).

What are the key properties of 3-[4-(cyclopropylamino)-2H-thieno[3,2-d]pyrimidin-1-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?

3-[4-(cyclopropylamino)-2H-thieno[3,2-d]pyrimidin-1-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 596.72 g/mol, XLogP of 6.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(cyclopropylamino)-2H-thieno[3,2-d]pyrimidin-1-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 157213739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).