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

C28H30F6N16 — CID 157286733

IUPAC4-N-methyl-2-N-[3-methyl-1-(1-methylpyrazol-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-methyl-2-N-[5-methyl-1-(1-methylpyrazol-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cn(-c3cnn(C)c3)nc2C)ncc1C(F)(F)F.CNc1nc(Nc2cnn(-c3cnn(C)c3)c2C)ncc1C(F)(F)F
InChIInChI=1S/2C14H15F3N8/c1-8-11(6-21-25(8)9-4-20-24(3)7-9)22-13-19-5-10(14(15,16)17)12(18-2)23-13;1-8-11(7-25(23-8)9-4-20-24(3)6-9)21-13-19-5-10(14(15,16)17)12(18-2)22-13/h4-7H,1-3H3,(H2,18,19,22,23);4-7H,1-3H3,(H2,18,19,21,22)
InChIKeyBAHYHLVZYNBLEI-UHFFFAOYSA-N
MW704.65 g/mol
LogP5.02
Rot. Bonds8

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

4-N-methyl-2-N-[3-methyl-1-(1-methylpyrazol-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-methyl-2-N-[5-methyl-1-(1-methylpyrazol-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 157286733) has the molecular formula C28H30F6N16 and a molecular weight of 704.65 g/mol. Its IUPAC name is 4-N-methyl-2-N-[3-methyl-1-(1-methylpyrazol-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-methyl-2-N-[5-methyl-1-(1-methylpyrazol-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-methyl-2-N-[3-methyl-1-(1-methylpyrazol-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-methyl-2-N-[5-methyl-1-(1-methylpyrazol-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID157286733
Molecular FormulaC28H30F6N16
Molecular Weight704.65 g/mol
Exact Mass704.27
IUPAC Name4-N-methyl-2-N-[3-methyl-1-(1-methylpyrazol-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-methyl-2-N-[5-methyl-1-(1-methylpyrazol-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cn(-c3cnn(C)c3)nc2C)ncc1C(F)(F)F.CNc1nc(Nc2cnn(-c3cnn(C)c3)c2C)ncc1C(F)(F)F
InChIInChI=1S/2C14H15F3N8/c1-8-11(6-21-25(8)9-4-20-24(3)7-9)22-13-19-5-10(14(15,16)17)12(18-2)23-13;1-8-11(7-25(23-8)9-4-20-24(3)6-9)21-13-19-5-10(14(15,16)17)12(18-2)22-13/h4-7H,1-3H3,(H2,18,19,22,23);4-7H,1-3H3,(H2,18,19,21,22)
InChIKeyBAHYHLVZYNBLEI-UHFFFAOYSA-N
XLogP5.02
TPSA170.96 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500704.65
LogP ≤ 55.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-2-N-[3-methyl-1-(1-methylpyrazol-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-methyl-2-N-[5-methyl-1-(1-methylpyrazol-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-methyl-2-N-[3-methyl-1-(1-methylpyrazol-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-methyl-2-N-[5-methyl-1-(1-methylpyrazol-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 157286733) is 4-N-methyl-2-N-[3-methyl-1-(1-methylpyrazol-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-methyl-2-N-[5-methyl-1-(1-methylpyrazol-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-methyl-2-N-[3-methyl-1-(1-methylpyrazol-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-methyl-2-N-[5-methyl-1-(1-methylpyrazol-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-methyl-2-N-[3-methyl-1-(1-methylpyrazol-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-methyl-2-N-[5-methyl-1-(1-methylpyrazol-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is CNc1nc(Nc2cn(-c3cnn(C)c3)nc2C)ncc1C(F)(F)F.CNc1nc(Nc2cnn(-c3cnn(C)c3)c2C)ncc1C(F)(F)F.
What is the InChIKey of 4-N-methyl-2-N-[3-methyl-1-(1-methylpyrazol-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-methyl-2-N-[5-methyl-1-(1-methylpyrazol-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is BAHYHLVZYNBLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H15F3N8/c1-8-11(6-21-25(8)9-4-20-24(3)7-9)22-13-19-5-10(14(15,16)17)12(18-2)23-13;1-8-11(7-25(23-8)9-4-20-24(3)6-9)21-13-19-5-10(14(15,16)17)12(18-2)22-13/h4-7H,1-3H3,(H2,18,19,22,23);4-7H,1-3H3,(H2,18,19,21,22).
What are the key properties of 4-N-methyl-2-N-[3-methyl-1-(1-methylpyrazol-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-methyl-2-N-[5-methyl-1-(1-methylpyrazol-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-methyl-2-N-[3-methyl-1-(1-methylpyrazol-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-methyl-2-N-[5-methyl-1-(1-methylpyrazol-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 704.65 g/mol, XLogP of 5.02, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-2-N-[3-methyl-1-(1-methylpyrazol-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-methyl-2-N-[5-methyl-1-(1-methylpyrazol-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 157286733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).