N-[1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine

C26H33F3N6S — CID 86296692

About N-[1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine

N-[1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 86296692) has the molecular formula C26H33F3N6S and a molecular weight of 518.65 g/mol. Its IUPAC name is N-[1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
• PubChem CID: 86296692
• Molecular Formula: C26H33F3N6S
• Molecular Weight: 518.65 g/mol
• Exact Mass: 518.24
• IUPAC Name: N-[1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
• SMILES: CN1CCN(Cc2ccc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)cc2)CC1
• InChI: InChI=1S/C26H33F3N6S/c1-33-10-12-35(13-11-33)17-20-4-2-19(3-5-20)16-34-8-6-21(7-9-34)32-24-23-14-22(15-26(27,28)29)36-25(23)31-18-30-24/h2-5,14,18,21H,6-13,15-17H2,1H3,(H,30,31,32)
• InChIKey: PKWHOZSHGQFRAS-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 47.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.65
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?

The IUPAC name of N-[1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine (CID 86296692) is N-[1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for N-[1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?

The canonical SMILES for N-[1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine is CN1CCN(Cc2ccc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)cc2)CC1.

What is the InChIKey of N-[1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?

The InChIKey is PKWHOZSHGQFRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N6S/c1-33-10-12-35(13-11-33)17-20-4-2-19(3-5-20)16-34-8-6-21(7-9-34)32-24-23-14-22(15-26(27,28)29)36-25(23)31-18-30-24/h2-5,14,18,21H,6-13,15-17H2,1H3,(H,30,31,32).

What are the key properties of N-[1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?

N-[1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 518.65 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 86296692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).