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

C23H18Cl2F3N5S — CID 42641578

IUPAC2-[(2,6-dichlorophenyl)methyl]-5-pyrrolidin-1-yl-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
SMILESFC(F)(F)c1ccc(Nc2nc(N3CCCC3)nc3sc(Cc4c(Cl)cccc4Cl)nc23)cc1
InChIInChI=1S/C23H18Cl2F3N5S/c24-16-4-3-5-17(25)15(16)12-18-30-19-20(29-14-8-6-13(7-9-14)23(26,27)28)31-22(32-21(19)34-18)33-10-1-2-11-33/h3-9H,1-2,10-12H2,(H,29,31,32)
InChIKeyOJLPYGBGDLGTEC-UHFFFAOYSA-N
MW524.40 g/mol
LogP7.35
Rot. Bonds5

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

2-[(2,6-dichlorophenyl)methyl]-5-pyrrolidin-1-yl-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine (PubChem CID 42641578) has the molecular formula C23H18Cl2F3N5S and a molecular weight of 524.40 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methyl]-5-pyrrolidin-1-yl-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methyl]-5-pyrrolidin-1-yl-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
PubChem CID42641578
Molecular FormulaC23H18Cl2F3N5S
Molecular Weight524.40 g/mol
Exact Mass523.06
IUPAC Name2-[(2,6-dichlorophenyl)methyl]-5-pyrrolidin-1-yl-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
SMILESFC(F)(F)c1ccc(Nc2nc(N3CCCC3)nc3sc(Cc4c(Cl)cccc4Cl)nc23)cc1
InChIInChI=1S/C23H18Cl2F3N5S/c24-16-4-3-5-17(25)15(16)12-18-30-19-20(29-14-8-6-13(7-9-14)23(26,27)28)31-22(32-21(19)34-18)33-10-1-2-11-33/h3-9H,1-2,10-12H2,(H,29,31,32)
InChIKeyOJLPYGBGDLGTEC-UHFFFAOYSA-N
XLogP7.35
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.40
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methyl]-5-pyrrolidin-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-pyrrolidin-1-yl-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine (CID 42641578) is 2-[(2,6-dichlorophenyl)methyl]-5-pyrrolidin-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-pyrrolidin-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-pyrrolidin-1-yl-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine is FC(F)(F)c1ccc(Nc2nc(N3CCCC3)nc3sc(Cc4c(Cl)cccc4Cl)nc23)cc1.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methyl]-5-pyrrolidin-1-yl-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The InChIKey is OJLPYGBGDLGTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2F3N5S/c24-16-4-3-5-17(25)15(16)12-18-30-19-20(29-14-8-6-13(7-9-14)23(26,27)28)31-22(32-21(19)34-18)33-10-1-2-11-33/h3-9H,1-2,10-12H2,(H,29,31,32).
What are the key properties of 2-[(2,6-dichlorophenyl)methyl]-5-pyrrolidin-1-yl-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
2-[(2,6-dichlorophenyl)methyl]-5-pyrrolidin-1-yl-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine has a molecular weight of 524.40 g/mol, XLogP of 7.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methyl]-5-pyrrolidin-1-yl-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine is sourced from PubChem (CID 42641578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).