2-[(2,6-dichlorophenyl)methyl]-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine

C28H27Cl2F3N6S — CID 42641694

About 2-[(2,6-dichlorophenyl)methyl]-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine

2-[(2,6-dichlorophenyl)methyl]-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine (PubChem CID 42641694) has the molecular formula C28H27Cl2F3N6S and a molecular weight of 607.53 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methyl]-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 2-[(2,6-dichlorophenyl)methyl]-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
• PubChem CID: 42641694
• Molecular Formula: C28H27Cl2F3N6S
• Molecular Weight: 607.53 g/mol
• Exact Mass: 606.13
• IUPAC Name: 2-[(2,6-dichlorophenyl)methyl]-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
• SMILES: FC(F)(F)c1ccc(Nc2nc(N3CCC(N4CCCC4)CC3)nc3sc(Cc4c(Cl)cccc4Cl)nc23)cc1
• InChI: InChI=1S/C28H27Cl2F3N6S/c29-21-4-3-5-22(30)20(21)16-23-35-24-25(34-18-8-6-17(7-9-18)28(31,32)33)36-27(37-26(24)40-23)39-14-10-19(11-15-39)38-12-1-2-13-38/h3-9,19H,1-2,10-16H2,(H,34,36,37)
• InChIKey: HLSPSLDFRXPCLQ-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 57.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.53
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methyl]-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?

The IUPAC name of 2-[(2,6-dichlorophenyl)methyl]-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine (CID 42641694) is 2-[(2,6-dichlorophenyl)methyl]-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine.

What is the SMILES notation for 2-[(2,6-dichlorophenyl)methyl]-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?

The canonical SMILES for 2-[(2,6-dichlorophenyl)methyl]-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine is FC(F)(F)c1ccc(Nc2nc(N3CCC(N4CCCC4)CC3)nc3sc(Cc4c(Cl)cccc4Cl)nc23)cc1.

What is the InChIKey of 2-[(2,6-dichlorophenyl)methyl]-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?

The InChIKey is HLSPSLDFRXPCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2F3N6S/c29-21-4-3-5-22(30)20(21)16-23-35-24-25(34-18-8-6-17(7-9-18)28(31,32)33)36-27(37-26(24)40-23)39-14-10-19(11-15-39)38-12-1-2-13-38/h3-9,19H,1-2,10-16H2,(H,34,36,37).

What are the key properties of 2-[(2,6-dichlorophenyl)methyl]-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?

2-[(2,6-dichlorophenyl)methyl]-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine has a molecular weight of 607.53 g/mol, XLogP of 7.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,6-dichlorophenyl)methyl]-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine is sourced from PubChem (CID 42641694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).