6-[3,5-dimethyl-4-(trifluoromethyl)pyrazol-1-yl]-N-[3-(6-methoxy-3-pyridinyl)-1,4-dimethylpyrazol-5-yl]pyrimidin-4-amine

C21H21F3N8O — CID 142754158

IUPAC6-[3,5-dimethyl-4-(trifluoromethyl)pyrazol-1-yl]-N-[3-(6-methoxy-3-pyridinyl)-1,4-dimethylpyrazol-5-yl]pyrimidin-4-amine
SMILESCOc1ccc(-c2nn(C)c(Nc3cc(-n4nc(C)c(C(F)(F)F)c4C)ncn3)c2C)cn1
InChIInChI=1S/C21H21F3N8O/c1-11-19(14-6-7-17(33-5)25-9-14)30-31(4)20(11)28-15-8-16(27-10-26-15)32-13(3)18(12(2)29-32)21(22,23)24/h6-10H,1-5H3,(H,26,27,28)
InChIKeyONJWEXPRRSWBPU-UHFFFAOYSA-N
MW458.45 g/mol
LogP4.15
Rot. Bonds5

About 6-[3,5-dimethyl-4-(trifluoromethyl)pyrazol-1-yl]-N-[3-(6-methoxy-3-pyridinyl)-1,4-dimethylpyrazol-5-yl]pyrimidin-4-amine

6-[3,5-dimethyl-4-(trifluoromethyl)pyrazol-1-yl]-N-[3-(6-methoxy-3-pyridinyl)-1,4-dimethylpyrazol-5-yl]pyrimidin-4-amine (PubChem CID 142754158) has the molecular formula C21H21F3N8O and a molecular weight of 458.45 g/mol. Its IUPAC name is 6-[3,5-dimethyl-4-(trifluoromethyl)pyrazol-1-yl]-N-[3-(6-methoxy-3-pyridinyl)-1,4-dimethylpyrazol-5-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[3,5-dimethyl-4-(trifluoromethyl)pyrazol-1-yl]-N-[3-(6-methoxy-3-pyridinyl)-1,4-dimethylpyrazol-5-yl]pyrimidin-4-amine
PubChem CID142754158
Molecular FormulaC21H21F3N8O
Molecular Weight458.45 g/mol
Exact Mass458.18
IUPAC Name6-[3,5-dimethyl-4-(trifluoromethyl)pyrazol-1-yl]-N-[3-(6-methoxy-3-pyridinyl)-1,4-dimethylpyrazol-5-yl]pyrimidin-4-amine
SMILESCOc1ccc(-c2nn(C)c(Nc3cc(-n4nc(C)c(C(F)(F)F)c4C)ncn3)c2C)cn1
InChIInChI=1S/C21H21F3N8O/c1-11-19(14-6-7-17(33-5)25-9-14)30-31(4)20(11)28-15-8-16(27-10-26-15)32-13(3)18(12(2)29-32)21(22,23)24/h6-10H,1-5H3,(H,26,27,28)
InChIKeyONJWEXPRRSWBPU-UHFFFAOYSA-N
XLogP4.15
TPSA95.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.45
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[3,5-dimethyl-4-(trifluoromethyl)pyrazol-1-yl]-N-[3-(6-methoxy-3-pyridinyl)-1,4-dimethylpyrazol-5-yl]pyrimidin-4-amine?
The IUPAC name of 6-[3,5-dimethyl-4-(trifluoromethyl)pyrazol-1-yl]-N-[3-(6-methoxy-3-pyridinyl)-1,4-dimethylpyrazol-5-yl]pyrimidin-4-amine (CID 142754158) is 6-[3,5-dimethyl-4-(trifluoromethyl)pyrazol-1-yl]-N-[3-(6-methoxy-3-pyridinyl)-1,4-dimethylpyrazol-5-yl]pyrimidin-4-amine.
What is the SMILES notation for 6-[3,5-dimethyl-4-(trifluoromethyl)pyrazol-1-yl]-N-[3-(6-methoxy-3-pyridinyl)-1,4-dimethylpyrazol-5-yl]pyrimidin-4-amine?
The canonical SMILES for 6-[3,5-dimethyl-4-(trifluoromethyl)pyrazol-1-yl]-N-[3-(6-methoxy-3-pyridinyl)-1,4-dimethylpyrazol-5-yl]pyrimidin-4-amine is COc1ccc(-c2nn(C)c(Nc3cc(-n4nc(C)c(C(F)(F)F)c4C)ncn3)c2C)cn1.
What is the InChIKey of 6-[3,5-dimethyl-4-(trifluoromethyl)pyrazol-1-yl]-N-[3-(6-methoxy-3-pyridinyl)-1,4-dimethylpyrazol-5-yl]pyrimidin-4-amine?
The InChIKey is ONJWEXPRRSWBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N8O/c1-11-19(14-6-7-17(33-5)25-9-14)30-31(4)20(11)28-15-8-16(27-10-26-15)32-13(3)18(12(2)29-32)21(22,23)24/h6-10H,1-5H3,(H,26,27,28).
What are the key properties of 6-[3,5-dimethyl-4-(trifluoromethyl)pyrazol-1-yl]-N-[3-(6-methoxy-3-pyridinyl)-1,4-dimethylpyrazol-5-yl]pyrimidin-4-amine?
6-[3,5-dimethyl-4-(trifluoromethyl)pyrazol-1-yl]-N-[3-(6-methoxy-3-pyridinyl)-1,4-dimethylpyrazol-5-yl]pyrimidin-4-amine has a molecular weight of 458.45 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3,5-dimethyl-4-(trifluoromethyl)pyrazol-1-yl]-N-[3-(6-methoxy-3-pyridinyl)-1,4-dimethylpyrazol-5-yl]pyrimidin-4-amine is sourced from PubChem (CID 142754158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).