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

C17H20F3N9 — CID 140943380

IUPAC4-N-methyl-2-N-[3-methyl-1-[1-(2-methyl-1,2,4-triazol-3-yl)cyclobutyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cn(C3(c4ncnn4C)CCC3)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C17H20F3N9/c1-10-12(25-15-22-7-11(17(18,19)20)13(21-2)26-15)8-29(27-10)16(5-4-6-16)14-23-9-24-28(14)3/h7-9H,4-6H2,1-3H3,(H2,21,22,25,26)
InChIKeyHEOBNLCMKVZJJL-UHFFFAOYSA-N
MW407.40 g/mol
LogP2.84
Rot. Bonds5

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

4-N-methyl-2-N-[3-methyl-1-[1-(2-methyl-1,2,4-triazol-3-yl)cyclobutyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 140943380) has the molecular formula C17H20F3N9 and a molecular weight of 407.40 g/mol. Its IUPAC name is 4-N-methyl-2-N-[3-methyl-1-[1-(2-methyl-1,2,4-triazol-3-yl)cyclobutyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-methyl-2-N-[3-methyl-1-[1-(2-methyl-1,2,4-triazol-3-yl)cyclobutyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID140943380
Molecular FormulaC17H20F3N9
Molecular Weight407.40 g/mol
Exact Mass407.18
IUPAC Name4-N-methyl-2-N-[3-methyl-1-[1-(2-methyl-1,2,4-triazol-3-yl)cyclobutyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cn(C3(c4ncnn4C)CCC3)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C17H20F3N9/c1-10-12(25-15-22-7-11(17(18,19)20)13(21-2)26-15)8-29(27-10)16(5-4-6-16)14-23-9-24-28(14)3/h7-9H,4-6H2,1-3H3,(H2,21,22,25,26)
InChIKeyHEOBNLCMKVZJJL-UHFFFAOYSA-N
XLogP2.84
TPSA98.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-2-N-[3-methyl-1-[1-(2-methyl-1,2,4-triazol-3-yl)cyclobutyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-methyl-2-N-[3-methyl-1-[1-(2-methyl-1,2,4-triazol-3-yl)cyclobutyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 140943380) is 4-N-methyl-2-N-[3-methyl-1-[1-(2-methyl-1,2,4-triazol-3-yl)cyclobutyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-methyl-2-N-[3-methyl-1-[1-(2-methyl-1,2,4-triazol-3-yl)cyclobutyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-methyl-2-N-[3-methyl-1-[1-(2-methyl-1,2,4-triazol-3-yl)cyclobutyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is CNc1nc(Nc2cn(C3(c4ncnn4C)CCC3)nc2C)ncc1C(F)(F)F.
What is the InChIKey of 4-N-methyl-2-N-[3-methyl-1-[1-(2-methyl-1,2,4-triazol-3-yl)cyclobutyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is HEOBNLCMKVZJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N9/c1-10-12(25-15-22-7-11(17(18,19)20)13(21-2)26-15)8-29(27-10)16(5-4-6-16)14-23-9-24-28(14)3/h7-9H,4-6H2,1-3H3,(H2,21,22,25,26).
What are the key properties of 4-N-methyl-2-N-[3-methyl-1-[1-(2-methyl-1,2,4-triazol-3-yl)cyclobutyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-methyl-2-N-[3-methyl-1-[1-(2-methyl-1,2,4-triazol-3-yl)cyclobutyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 407.40 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-2-N-[3-methyl-1-[1-(2-methyl-1,2,4-triazol-3-yl)cyclobutyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 140943380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).