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

C17H18F3N7S — CID 164740923

IUPAC2-N-[1-(5,6-dihydro-4H-cyclopenta[d][1,2]thiazol-6-yl)-3-methylpyrazol-4-yl]-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCCNc1nc(Nc2cn(C3CCc4cnsc43)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C17H18F3N7S/c1-3-21-15-11(17(18,19)20)7-22-16(25-15)24-12-8-27(26-9(12)2)13-5-4-10-6-23-28-14(10)13/h6-8,13H,3-5H2,1-2H3,(H2,21,22,24,25)
InChIKeyULAUVRZGIFYEGN-UHFFFAOYSA-N
MW409.44 g/mol
LogP4.17
Rot. Bonds5

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

2-N-[1-(5,6-dihydro-4H-cyclopenta[d][1,2]thiazol-6-yl)-3-methylpyrazol-4-yl]-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 164740923) 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][1,2]thiazol-6-yl)-3-methylpyrazol-4-yl]-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[1-(5,6-dihydro-4H-cyclopenta[d][1,2]thiazol-6-yl)-3-methylpyrazol-4-yl]-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID164740923
Molecular FormulaC17H18F3N7S
Molecular Weight409.44 g/mol
Exact Mass409.13
IUPAC Name2-N-[1-(5,6-dihydro-4H-cyclopenta[d][1,2]thiazol-6-yl)-3-methylpyrazol-4-yl]-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCCNc1nc(Nc2cn(C3CCc4cnsc43)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C17H18F3N7S/c1-3-21-15-11(17(18,19)20)7-22-16(25-15)24-12-8-27(26-9(12)2)13-5-4-10-6-23-28-14(10)13/h6-8,13H,3-5H2,1-2H3,(H2,21,22,24,25)
InChIKeyULAUVRZGIFYEGN-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

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(5,6-dihydro-4H-cyclopenta[d][1,2]thiazol-6-yl)-3-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][1,2]thiazol-6-yl)-3-methylpyrazol-4-yl]-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 164740923) is 2-N-[1-(5,6-dihydro-4H-cyclopenta[d][1,2]thiazol-6-yl)-3-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][1,2]thiazol-6-yl)-3-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][1,2]thiazol-6-yl)-3-methylpyrazol-4-yl]-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is CCNc1nc(Nc2cn(C3CCc4cnsc43)nc2C)ncc1C(F)(F)F.
What is the InChIKey of 2-N-[1-(5,6-dihydro-4H-cyclopenta[d][1,2]thiazol-6-yl)-3-methylpyrazol-4-yl]-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is ULAUVRZGIFYEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N7S/c1-3-21-15-11(17(18,19)20)7-22-16(25-15)24-12-8-27(26-9(12)2)13-5-4-10-6-23-28-14(10)13/h6-8,13H,3-5H2,1-2H3,(H2,21,22,24,25).
What are the key properties of 2-N-[1-(5,6-dihydro-4H-cyclopenta[d][1,2]thiazol-6-yl)-3-methylpyrazol-4-yl]-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
2-N-[1-(5,6-dihydro-4H-cyclopenta[d][1,2]thiazol-6-yl)-3-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][1,2]thiazol-6-yl)-3-methylpyrazol-4-yl]-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 164740923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).