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

C17H22F3N9 — CID 69093371

IUPAC4-N-ethyl-2-N-[3-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCCNc1nc(Nc2cn(C(C)(C)c3nncn3C)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C17H22F3N9/c1-6-21-13-11(17(18,19)20)7-22-15(25-13)24-12-8-29(27-10(12)2)16(3,4)14-26-23-9-28(14)5/h7-9H,6H2,1-5H3,(H2,21,22,24,25)
InChIKeyKYPVWCPLQNDFGY-UHFFFAOYSA-N
MW409.42 g/mol
LogP3.09
Rot. Bonds6

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

4-N-ethyl-2-N-[3-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 69093371) has the molecular formula C17H22F3N9 and a molecular weight of 409.42 g/mol. Its IUPAC name is 4-N-ethyl-2-N-[3-methyl-1-[2-(4-methyl-1,2,4-triazol-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-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID69093371
Molecular FormulaC17H22F3N9
Molecular Weight409.42 g/mol
Exact Mass409.20
IUPAC Name4-N-ethyl-2-N-[3-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCCNc1nc(Nc2cn(C(C)(C)c3nncn3C)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C17H22F3N9/c1-6-21-13-11(17(18,19)20)7-22-15(25-13)24-12-8-29(27-10(12)2)16(3,4)14-26-23-9-28(14)5/h7-9H,6H2,1-5H3,(H2,21,22,24,25)
InChIKeyKYPVWCPLQNDFGY-UHFFFAOYSA-N
XLogP3.09
TPSA98.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

Dnl-201
CID 69093374
2-Methyl-2-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
CID 69092949
3-[3-Methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
CID 67814206
2-Methyl-1-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-ol
CID 67817055
3-[5-Methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
CID 67818467
2-N-(1-ethyl-3-methylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 67988921
2-N-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69081998
2-N-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69085771
4-N-methyl-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69093006
2,2-Dimethyl-3-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
CID 69093123
1-[3-Methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopropane-1-carbonitrile
CID 69093717
2-N-(1,5-dimethylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69281523

Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-2-N-[3-methyl-1-[2-(4-methyl-1,2,4-triazol-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-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 69093371) is 4-N-ethyl-2-N-[3-methyl-1-[2-(4-methyl-1,2,4-triazol-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-(4-methyl-1,2,4-triazol-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-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is CCNc1nc(Nc2cn(C(C)(C)c3nncn3C)nc2C)ncc1C(F)(F)F.
What is the InChIKey of 4-N-ethyl-2-N-[3-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is KYPVWCPLQNDFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N9/c1-6-21-13-11(17(18,19)20)7-22-15(25-13)24-12-8-29(27-10(12)2)16(3,4)14-26-23-9-28(14)5/h7-9H,6H2,1-5H3,(H2,21,22,24,25).
What are the key properties of 4-N-ethyl-2-N-[3-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-ethyl-2-N-[3-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 409.42 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-2-N-[3-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 69093371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).