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

C21H17ClF3N5S — CID 59646409

IUPAC7-N-[3-chloro-4-(trifluoromethyl)phenyl]-2-N-(2,6-dimethylphenyl)-5-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
SMILESCc1nc(Nc2ccc(C(F)(F)F)c(Cl)c2)c2nc(Nc3c(C)cccc3C)sc2n1
InChIInChI=1S/C21H17ClF3N5S/c1-10-5-4-6-11(2)16(10)29-20-30-17-18(26-12(3)27-19(17)31-20)28-13-7-8-14(15(22)9-13)21(23,24)25/h4-9H,1-3H3,(H,29,30)(H,26,27,28)
InChIKeyHWFMTNPVCPLQHW-UHFFFAOYSA-N
MW463.92 g/mol
LogP7.17
Rot. Bonds4

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

7-N-[3-chloro-4-(trifluoromethyl)phenyl]-2-N-(2,6-dimethylphenyl)-5-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine (PubChem CID 59646409) has the molecular formula C21H17ClF3N5S and a molecular weight of 463.92 g/mol. Its IUPAC name is 7-N-[3-chloro-4-(trifluoromethyl)phenyl]-2-N-(2,6-dimethylphenyl)-5-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine.

Molecular Properties

Compound Name7-N-[3-chloro-4-(trifluoromethyl)phenyl]-2-N-(2,6-dimethylphenyl)-5-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
PubChem CID59646409
Molecular FormulaC21H17ClF3N5S
Molecular Weight463.92 g/mol
Exact Mass463.08
IUPAC Name7-N-[3-chloro-4-(trifluoromethyl)phenyl]-2-N-(2,6-dimethylphenyl)-5-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
SMILESCc1nc(Nc2ccc(C(F)(F)F)c(Cl)c2)c2nc(Nc3c(C)cccc3C)sc2n1
InChIInChI=1S/C21H17ClF3N5S/c1-10-5-4-6-11(2)16(10)29-20-30-17-18(26-12(3)27-19(17)31-20)28-13-7-8-14(15(22)9-13)21(23,24)25/h4-9H,1-3H3,(H,29,30)(H,26,27,28)
InChIKeyHWFMTNPVCPLQHW-UHFFFAOYSA-N
XLogP7.17
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.92
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

7-N-[3-chloro-4-(trifluoromethyl)phenyl]-2-N-(2,6-dichlorophenyl)-5-(2-propan-2-ylpyrrolidin-1-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
CID 59646527
2-N-(2,6-dichlorophenyl)-5-methyl-7-N-[5-(trifluoromethyl)-2-pyridinyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
CID 24883398
2-N-[2,6-bis(methylsulfonyl)phenyl]-5-methyl-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
CID 24883351
7-N-[3-chloro-4-(trifluoromethylsulfanyl)phenyl]-5-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine;1,3-xylene
CID 143604327
7-chloro-N-(2,6-dichlorophenyl)-5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-2-amine
CID 59646451
2-N-(2,6-dichlorophenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
CID 24882956
7-N-(4-bromophenyl)-2-N-(2,6-dimethylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
CID 59646510
2-N-(2-iodo-6-methylphenyl)-7-N-[6-(trifluoromethyl)-3-pyridinyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
CID 89302741
1-[4-[[2-(2,6-dimethylanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]phenyl]ethanol
CID 59646430
6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 22534361
5-(2-chloro-6-methylphenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
CID 87780760
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

Frequently Asked Questions

What is the IUPAC name of 7-N-[3-chloro-4-(trifluoromethyl)phenyl]-2-N-(2,6-dimethylphenyl)-5-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine?
The IUPAC name of 7-N-[3-chloro-4-(trifluoromethyl)phenyl]-2-N-(2,6-dimethylphenyl)-5-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine (CID 59646409) is 7-N-[3-chloro-4-(trifluoromethyl)phenyl]-2-N-(2,6-dimethylphenyl)-5-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine.
What is the SMILES notation for 7-N-[3-chloro-4-(trifluoromethyl)phenyl]-2-N-(2,6-dimethylphenyl)-5-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine?
The canonical SMILES for 7-N-[3-chloro-4-(trifluoromethyl)phenyl]-2-N-(2,6-dimethylphenyl)-5-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine is Cc1nc(Nc2ccc(C(F)(F)F)c(Cl)c2)c2nc(Nc3c(C)cccc3C)sc2n1.
What is the InChIKey of 7-N-[3-chloro-4-(trifluoromethyl)phenyl]-2-N-(2,6-dimethylphenyl)-5-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine?
The InChIKey is HWFMTNPVCPLQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N5S/c1-10-5-4-6-11(2)16(10)29-20-30-17-18(26-12(3)27-19(17)31-20)28-13-7-8-14(15(22)9-13)21(23,24)25/h4-9H,1-3H3,(H,29,30)(H,26,27,28).
What are the key properties of 7-N-[3-chloro-4-(trifluoromethyl)phenyl]-2-N-(2,6-dimethylphenyl)-5-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine?
7-N-[3-chloro-4-(trifluoromethyl)phenyl]-2-N-(2,6-dimethylphenyl)-5-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine has a molecular weight of 463.92 g/mol, XLogP of 7.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[3-chloro-4-(trifluoromethyl)phenyl]-2-N-(2,6-dimethylphenyl)-5-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine is sourced from PubChem (CID 59646409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).