4-N-ethyl-2-N-[3-methyl-1-[2-(2-methylpyrazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

C18H23F3N8 — CID 69092410

IUPAC4-N-ethyl-2-N-[3-methyl-1-[2-(2-methylpyrazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCCNc1nc(Nc2cn(C(C)(C)c3ccnn3C)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C18H23F3N8/c1-6-22-15-12(18(19,20)21)9-23-16(26-15)25-13-10-29(27-11(13)2)17(3,4)14-7-8-24-28(14)5/h7-10H,6H2,1-5H3,(H2,22,23,25,26)
InChIKeySTYGOSMNCGOQPZ-UHFFFAOYSA-N
MW408.43 g/mol
LogP3.69
Rot. Bonds6

About 4-N-ethyl-2-N-[3-methyl-1-[2-(2-methylpyrazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-ethyl-2-N-[3-methyl-1-[2-(2-methylpyrazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 69092410) has the molecular formula C18H23F3N8 and a molecular weight of 408.43 g/mol. Its IUPAC name is 4-N-ethyl-2-N-[3-methyl-1-[2-(2-methylpyrazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-ethyl-2-N-[3-methyl-1-[2-(2-methylpyrazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID69092410
Molecular FormulaC18H23F3N8
Molecular Weight408.43 g/mol
Exact Mass408.20
IUPAC Name4-N-ethyl-2-N-[3-methyl-1-[2-(2-methylpyrazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCCNc1nc(Nc2cn(C(C)(C)c3ccnn3C)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C18H23F3N8/c1-6-22-15-12(18(19,20)21)9-23-16(26-15)25-13-10-29(27-11(13)2)17(3,4)14-7-8-24-28(14)5/h7-10H,6H2,1-5H3,(H2,22,23,25,26)
InChIKeySTYGOSMNCGOQPZ-UHFFFAOYSA-N
XLogP3.69
TPSA85.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-2-N-[3-methyl-1-[2-(2-methylpyrazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-ethyl-2-N-[3-methyl-1-[2-(2-methylpyrazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 69092410) is 4-N-ethyl-2-N-[3-methyl-1-[2-(2-methylpyrazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-ethyl-2-N-[3-methyl-1-[2-(2-methylpyrazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-ethyl-2-N-[3-methyl-1-[2-(2-methylpyrazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is CCNc1nc(Nc2cn(C(C)(C)c3ccnn3C)nc2C)ncc1C(F)(F)F.
What is the InChIKey of 4-N-ethyl-2-N-[3-methyl-1-[2-(2-methylpyrazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is STYGOSMNCGOQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N8/c1-6-22-15-12(18(19,20)21)9-23-16(26-15)25-13-10-29(27-11(13)2)17(3,4)14-7-8-24-28(14)5/h7-10H,6H2,1-5H3,(H2,22,23,25,26).
What are the key properties of 4-N-ethyl-2-N-[3-methyl-1-[2-(2-methylpyrazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-ethyl-2-N-[3-methyl-1-[2-(2-methylpyrazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 408.43 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-2-N-[3-methyl-1-[2-(2-methylpyrazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 69092410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).