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

C22H17Cl2F3N6S — CID 24883353

IUPAC5-N-(cyclopropylmethyl)-2-N-(2,6-dichlorophenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,5,7-triamine
SMILESFC(F)(F)c1ccc(Nc2nc(NCC3CC3)nc3sc(Nc4c(Cl)cccc4Cl)nc23)cc1
InChIInChI=1S/C22H17Cl2F3N6S/c23-14-2-1-3-15(24)16(14)30-21-31-17-18(29-13-8-6-12(7-9-13)22(25,26)27)32-20(33-19(17)34-21)28-10-11-4-5-11/h1-3,6-9,11H,4-5,10H2,(H,30,31)(H2,28,29,32,33)
InChIKeyPJCDQGSJFWIYNX-UHFFFAOYSA-N
MW525.39 g/mol
LogP7.72
Rot. Bonds7

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

5-N-(cyclopropylmethyl)-2-N-(2,6-dichlorophenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,5,7-triamine (PubChem CID 24883353) has the molecular formula C22H17Cl2F3N6S and a molecular weight of 525.39 g/mol. Its IUPAC name is 5-N-(cyclopropylmethyl)-2-N-(2,6-dichlorophenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,5,7-triamine.

Molecular Properties

Compound Name5-N-(cyclopropylmethyl)-2-N-(2,6-dichlorophenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,5,7-triamine
PubChem CID24883353
Molecular FormulaC22H17Cl2F3N6S
Molecular Weight525.39 g/mol
Exact Mass524.06
IUPAC Name5-N-(cyclopropylmethyl)-2-N-(2,6-dichlorophenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,5,7-triamine
SMILESFC(F)(F)c1ccc(Nc2nc(NCC3CC3)nc3sc(Nc4c(Cl)cccc4Cl)nc23)cc1
InChIInChI=1S/C22H17Cl2F3N6S/c23-14-2-1-3-15(24)16(14)30-21-31-17-18(29-13-8-6-12(7-9-13)22(25,26)27)32-20(33-19(17)34-21)28-10-11-4-5-11/h1-3,6-9,11H,4-5,10H2,(H,30,31)(H2,28,29,32,33)
InChIKeyPJCDQGSJFWIYNX-UHFFFAOYSA-N
XLogP7.72
TPSA74.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.39
LogP ≤ 57.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-N-(cyclopropylmethyl)-2-N-(2,6-dichlorophenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,5,7-triamine?
The IUPAC name of 5-N-(cyclopropylmethyl)-2-N-(2,6-dichlorophenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,5,7-triamine (CID 24883353) is 5-N-(cyclopropylmethyl)-2-N-(2,6-dichlorophenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,5,7-triamine.
What is the SMILES notation for 5-N-(cyclopropylmethyl)-2-N-(2,6-dichlorophenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,5,7-triamine?
The canonical SMILES for 5-N-(cyclopropylmethyl)-2-N-(2,6-dichlorophenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,5,7-triamine is FC(F)(F)c1ccc(Nc2nc(NCC3CC3)nc3sc(Nc4c(Cl)cccc4Cl)nc23)cc1.
What is the InChIKey of 5-N-(cyclopropylmethyl)-2-N-(2,6-dichlorophenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,5,7-triamine?
The InChIKey is PJCDQGSJFWIYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2F3N6S/c23-14-2-1-3-15(24)16(14)30-21-31-17-18(29-13-8-6-12(7-9-13)22(25,26)27)32-20(33-19(17)34-21)28-10-11-4-5-11/h1-3,6-9,11H,4-5,10H2,(H,30,31)(H2,28,29,32,33).
What are the key properties of 5-N-(cyclopropylmethyl)-2-N-(2,6-dichlorophenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,5,7-triamine?
5-N-(cyclopropylmethyl)-2-N-(2,6-dichlorophenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,5,7-triamine has a molecular weight of 525.39 g/mol, XLogP of 7.72, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(cyclopropylmethyl)-2-N-(2,6-dichlorophenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,5,7-triamine is sourced from PubChem (CID 24883353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).