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

C25H29ClF3N5S — CID 130395585

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

N-[1-[(2-chloro-4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 130395585) has the molecular formula C25H29ClF3N5S and a molecular weight of 524.06 g/mol. Its IUPAC name is N-[1-[(2-chloro-4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[1-[(2-chloro-4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
• PubChem CID: 130395585
• Molecular Formula: C25H29ClF3N5S
• Molecular Weight: 524.06 g/mol
• Exact Mass: 523.18
• IUPAC Name: N-[1-[(2-chloro-4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
• SMILES: FC(F)(F)Cc1cc2c(NC3CCN(Cc4ccc(N5CCCCC5)cc4Cl)CC3)ncnc2s1
• InChI: InChI=1S/C25H29ClF3N5S/c26-22-12-19(34-8-2-1-3-9-34)5-4-17(22)15-33-10-6-18(7-11-33)32-23-21-13-20(14-25(27,28)29)35-24(21)31-16-30-23/h4-5,12-13,16,18H,1-3,6-11,14-15H2,(H,30,31,32)
• InChIKey: HRNUJXPKSJRFFR-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 44.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.06
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[1-[(2-chloro-4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine (CID 130395585) is N-[1-[(2-chloro-4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine.

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

The canonical SMILES for N-[1-[(2-chloro-4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine is FC(F)(F)Cc1cc2c(NC3CCN(Cc4ccc(N5CCCCC5)cc4Cl)CC3)ncnc2s1.

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

The InChIKey is HRNUJXPKSJRFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClF3N5S/c26-22-12-19(34-8-2-1-3-9-34)5-4-17(22)15-33-10-6-18(7-11-33)32-23-21-13-20(14-25(27,28)29)35-24(21)31-16-30-23/h4-5,12-13,16,18H,1-3,6-11,14-15H2,(H,30,31,32).

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

N-[1-[(2-chloro-4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 524.06 g/mol, XLogP of 6.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2-chloro-4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 130395585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).