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

C21H15Cl2F3N6S — CID 24883308

IUPAC5-(azetidin-1-yl)-2-N-(2,6-dichlorophenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
SMILESFC(F)(F)c1ccc(Nc2nc(N3CCC3)nc3sc(Nc4c(Cl)cccc4Cl)nc23)cc1
InChIInChI=1S/C21H15Cl2F3N6S/c22-13-3-1-4-14(23)15(13)28-20-29-16-17(27-12-7-5-11(6-8-12)21(24,25)26)30-19(31-18(16)33-20)32-9-2-10-32/h1,3-8H,2,9-10H2,(H,28,29)(H,27,30,31)
InChIKeyRFNPVIJJFNCWFA-UHFFFAOYSA-N
MW511.36 g/mol
LogP7.11
Rot. Bonds5

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

5-(azetidin-1-yl)-2-N-(2,6-dichlorophenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine (PubChem CID 24883308) has the molecular formula C21H15Cl2F3N6S and a molecular weight of 511.36 g/mol. Its IUPAC name is 5-(azetidin-1-yl)-2-N-(2,6-dichlorophenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine.

Molecular Properties

Compound Name5-(azetidin-1-yl)-2-N-(2,6-dichlorophenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
PubChem CID24883308
Molecular FormulaC21H15Cl2F3N6S
Molecular Weight511.36 g/mol
Exact Mass510.04
IUPAC Name5-(azetidin-1-yl)-2-N-(2,6-dichlorophenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
SMILESFC(F)(F)c1ccc(Nc2nc(N3CCC3)nc3sc(Nc4c(Cl)cccc4Cl)nc23)cc1
InChIInChI=1S/C21H15Cl2F3N6S/c22-13-3-1-4-14(23)15(13)28-20-29-16-17(27-12-7-5-11(6-8-12)21(24,25)26)30-19(31-18(16)33-20)32-9-2-10-32/h1,3-8H,2,9-10H2,(H,28,29)(H,27,30,31)
InChIKeyRFNPVIJJFNCWFA-UHFFFAOYSA-N
XLogP7.11
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.36
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(azetidin-1-yl)-2-N-(2,6-dichlorophenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine?
The IUPAC name of 5-(azetidin-1-yl)-2-N-(2,6-dichlorophenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine (CID 24883308) is 5-(azetidin-1-yl)-2-N-(2,6-dichlorophenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine.
What is the SMILES notation for 5-(azetidin-1-yl)-2-N-(2,6-dichlorophenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine?
The canonical SMILES for 5-(azetidin-1-yl)-2-N-(2,6-dichlorophenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine is FC(F)(F)c1ccc(Nc2nc(N3CCC3)nc3sc(Nc4c(Cl)cccc4Cl)nc23)cc1.
What is the InChIKey of 5-(azetidin-1-yl)-2-N-(2,6-dichlorophenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine?
The InChIKey is RFNPVIJJFNCWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2F3N6S/c22-13-3-1-4-14(23)15(13)28-20-29-16-17(27-12-7-5-11(6-8-12)21(24,25)26)30-19(31-18(16)33-20)32-9-2-10-32/h1,3-8H,2,9-10H2,(H,28,29)(H,27,30,31).
What are the key properties of 5-(azetidin-1-yl)-2-N-(2,6-dichlorophenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine?
5-(azetidin-1-yl)-2-N-(2,6-dichlorophenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine has a molecular weight of 511.36 g/mol, XLogP of 7.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azetidin-1-yl)-2-N-(2,6-dichlorophenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine is sourced from PubChem (CID 24883308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).