4-N-methyl-2-N-[3-methyl-1-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

C18H21F3N8 — CID 140943367

IUPAC4-N-methyl-2-N-[3-methyl-1-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cn(C3CCCc4c3cnn4C)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C18H21F3N8/c1-10-13(25-17-23-8-12(18(19,20)21)16(22-2)26-17)9-29(27-10)15-6-4-5-14-11(15)7-24-28(14)3/h7-9,15H,4-6H2,1-3H3,(H2,22,23,25,26)
InChIKeyWJNJQKAZIDHDNJ-UHFFFAOYSA-N
MW406.42 g/mol
LogP3.44
Rot. Bonds4

About 4-N-methyl-2-N-[3-methyl-1-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-methyl-2-N-[3-methyl-1-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 140943367) has the molecular formula C18H21F3N8 and a molecular weight of 406.42 g/mol. Its IUPAC name is 4-N-methyl-2-N-[3-methyl-1-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-methyl-2-N-[3-methyl-1-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID140943367
Molecular FormulaC18H21F3N8
Molecular Weight406.42 g/mol
Exact Mass406.18
IUPAC Name4-N-methyl-2-N-[3-methyl-1-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cn(C3CCCc4c3cnn4C)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C18H21F3N8/c1-10-13(25-17-23-8-12(18(19,20)21)16(22-2)26-17)9-29(27-10)15-6-4-5-14-11(15)7-24-28(14)3/h7-9,15H,4-6H2,1-3H3,(H2,22,23,25,26)
InChIKeyWJNJQKAZIDHDNJ-UHFFFAOYSA-N
XLogP3.44
TPSA85.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-N-methyl-2-N-[3-methyl-1-(1-methyl-4,5,6,7-tetrahydroindazol-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-methyl-4,5,6,7-tetrahydroindazol-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-methyl-2-N-[3-methyl-1-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 140943367) is 4-N-methyl-2-N-[3-methyl-1-(1-methyl-4,5,6,7-tetrahydroindazol-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-methyl-4,5,6,7-tetrahydroindazol-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-methyl-2-N-[3-methyl-1-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is CNc1nc(Nc2cn(C3CCCc4c3cnn4C)nc2C)ncc1C(F)(F)F.
What is the InChIKey of 4-N-methyl-2-N-[3-methyl-1-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is WJNJQKAZIDHDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N8/c1-10-13(25-17-23-8-12(18(19,20)21)16(22-2)26-17)9-29(27-10)15-6-4-5-14-11(15)7-24-28(14)3/h7-9,15H,4-6H2,1-3H3,(H2,22,23,25,26).
What are the key properties of 4-N-methyl-2-N-[3-methyl-1-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-methyl-2-N-[3-methyl-1-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 406.42 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-2-N-[3-methyl-1-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 140943367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).