2-N-[1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-6-yl)-5-methylpyrazol-4-yl]-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine

C17H18F3N7S — CID 166595985

IUPAC2-N-[1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-6-yl)-5-methylpyrazol-4-yl]-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCCNc1nc(Nc2cnn(C3CCc4ncsc43)c2C)ncc1C(F)(F)F
InChIInChI=1S/C17H18F3N7S/c1-3-21-15-10(17(18,19)20)6-22-16(26-15)25-12-7-24-27(9(12)2)13-5-4-11-14(13)28-8-23-11/h6-8,13H,3-5H2,1-2H3,(H2,21,22,25,26)
InChIKeyWJTANJUVMWDIDV-UHFFFAOYSA-N
MW409.44 g/mol
LogP4.17
Rot. Bonds5

About 2-N-[1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-6-yl)-5-methylpyrazol-4-yl]-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine

2-N-[1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-6-yl)-5-methylpyrazol-4-yl]-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 166595985) has the molecular formula C17H18F3N7S and a molecular weight of 409.44 g/mol. Its IUPAC name is 2-N-[1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-6-yl)-5-methylpyrazol-4-yl]-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-6-yl)-5-methylpyrazol-4-yl]-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID166595985
Molecular FormulaC17H18F3N7S
Molecular Weight409.44 g/mol
Exact Mass409.13
IUPAC Name2-N-[1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-6-yl)-5-methylpyrazol-4-yl]-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCCNc1nc(Nc2cnn(C3CCc4ncsc43)c2C)ncc1C(F)(F)F
InChIInChI=1S/C17H18F3N7S/c1-3-21-15-10(17(18,19)20)6-22-16(26-15)25-12-7-24-27(9(12)2)13-5-4-11-14(13)28-8-23-11/h6-8,13H,3-5H2,1-2H3,(H2,21,22,25,26)
InChIKeyWJTANJUVMWDIDV-UHFFFAOYSA-N
XLogP4.17
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-6-yl)-5-methylpyrazol-4-yl]-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-6-yl)-5-methylpyrazol-4-yl]-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 166595985) is 2-N-[1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-6-yl)-5-methylpyrazol-4-yl]-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-6-yl)-5-methylpyrazol-4-yl]-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-6-yl)-5-methylpyrazol-4-yl]-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is CCNc1nc(Nc2cnn(C3CCc4ncsc43)c2C)ncc1C(F)(F)F.
What is the InChIKey of 2-N-[1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-6-yl)-5-methylpyrazol-4-yl]-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is WJTANJUVMWDIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N7S/c1-3-21-15-10(17(18,19)20)6-22-16(26-15)25-12-7-24-27(9(12)2)13-5-4-11-14(13)28-8-23-11/h6-8,13H,3-5H2,1-2H3,(H2,21,22,25,26).
What are the key properties of 2-N-[1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-6-yl)-5-methylpyrazol-4-yl]-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
2-N-[1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-6-yl)-5-methylpyrazol-4-yl]-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 409.44 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-6-yl)-5-methylpyrazol-4-yl]-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 166595985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).