2-[(2,6-dichlorophenyl)methyl]-5-N-(piperidin-3-ylmethyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-5,7-diamine

C25H23Cl2F3N6S — CID 42642037

About 2-[(2,6-dichlorophenyl)methyl]-5-N-(piperidin-3-ylmethyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-5,7-diamine

2-[(2,6-dichlorophenyl)methyl]-5-N-(piperidin-3-ylmethyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-5,7-diamine (PubChem CID 42642037) has the molecular formula C25H23Cl2F3N6S and a molecular weight of 567.47 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methyl]-5-N-(piperidin-3-ylmethyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-5,7-diamine.

Molecular Properties

• Compound Name: 2-[(2,6-dichlorophenyl)methyl]-5-N-(piperidin-3-ylmethyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-5,7-diamine
• PubChem CID: 42642037
• Molecular Formula: C25H23Cl2F3N6S
• Molecular Weight: 567.47 g/mol
• Exact Mass: 566.10
• IUPAC Name: 2-[(2,6-dichlorophenyl)methyl]-5-N-(piperidin-3-ylmethyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-5,7-diamine
• SMILES: FC(F)(F)c1ccc(Nc2nc(NCC3CCCNC3)nc3sc(Cc4c(Cl)cccc4Cl)nc23)cc1
• InChI: InChI=1S/C25H23Cl2F3N6S/c26-18-4-1-5-19(27)17(18)11-20-34-21-22(33-16-8-6-15(7-9-16)25(28,29)30)35-24(36-23(21)37-20)32-13-14-3-2-10-31-12-14/h1,4-9,14,31H,2-3,10-13H2,(H2,32,33,35,36)
• InChIKey: AJDXMKCDKLGEDB-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 74.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.47
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methyl]-5-N-(piperidin-3-ylmethyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-5,7-diamine?

The IUPAC name of 2-[(2,6-dichlorophenyl)methyl]-5-N-(piperidin-3-ylmethyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-5,7-diamine (CID 42642037) is 2-[(2,6-dichlorophenyl)methyl]-5-N-(piperidin-3-ylmethyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-5,7-diamine.

What is the SMILES notation for 2-[(2,6-dichlorophenyl)methyl]-5-N-(piperidin-3-ylmethyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-5,7-diamine?

The canonical SMILES for 2-[(2,6-dichlorophenyl)methyl]-5-N-(piperidin-3-ylmethyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-5,7-diamine is FC(F)(F)c1ccc(Nc2nc(NCC3CCCNC3)nc3sc(Cc4c(Cl)cccc4Cl)nc23)cc1.

What is the InChIKey of 2-[(2,6-dichlorophenyl)methyl]-5-N-(piperidin-3-ylmethyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-5,7-diamine?

The InChIKey is AJDXMKCDKLGEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2F3N6S/c26-18-4-1-5-19(27)17(18)11-20-34-21-22(33-16-8-6-15(7-9-16)25(28,29)30)35-24(36-23(21)37-20)32-13-14-3-2-10-31-12-14/h1,4-9,14,31H,2-3,10-13H2,(H2,32,33,35,36).

What are the key properties of 2-[(2,6-dichlorophenyl)methyl]-5-N-(piperidin-3-ylmethyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-5,7-diamine?

2-[(2,6-dichlorophenyl)methyl]-5-N-(piperidin-3-ylmethyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-5,7-diamine has a molecular weight of 567.47 g/mol, XLogP of 7.16, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,6-dichlorophenyl)methyl]-5-N-(piperidin-3-ylmethyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-5,7-diamine is sourced from PubChem (CID 42642037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).