6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[4-ethyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]pyrimidin-4-amine

C21H21ClFN7 — CID 134440002

IUPAC6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[4-ethyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]pyrimidin-4-amine
SMILESCCc1c(-c2ccc(F)cc2)nn(C)c1Nc1cc(-n2nc(C)c(Cl)c2C)ncn1
InChIInChI=1S/C21H21ClFN7/c1-5-16-20(14-6-8-15(23)9-7-14)28-29(4)21(16)26-17-10-18(25-11-24-17)30-13(3)19(22)12(2)27-30/h6-11H,5H2,1-4H3,(H,24,25,26)
InChIKeyUPSVRWDUHZOBOT-UHFFFAOYSA-N
MW425.90 g/mol
LogP4.78
Rot. Bonds5

About 6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[4-ethyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]pyrimidin-4-amine

6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[4-ethyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]pyrimidin-4-amine (PubChem CID 134440002) has the molecular formula C21H21ClFN7 and a molecular weight of 425.90 g/mol. Its IUPAC name is 6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[4-ethyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[4-ethyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]pyrimidin-4-amine
PubChem CID134440002
Molecular FormulaC21H21ClFN7
Molecular Weight425.90 g/mol
Exact Mass425.15
IUPAC Name6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[4-ethyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]pyrimidin-4-amine
SMILESCCc1c(-c2ccc(F)cc2)nn(C)c1Nc1cc(-n2nc(C)c(Cl)c2C)ncn1
InChIInChI=1S/C21H21ClFN7/c1-5-16-20(14-6-8-15(23)9-7-14)28-29(4)21(16)26-17-10-18(25-11-24-17)30-13(3)19(22)12(2)27-30/h6-11H,5H2,1-4H3,(H,24,25,26)
InChIKeyUPSVRWDUHZOBOT-UHFFFAOYSA-N
XLogP4.78
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.90
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[4-ethyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]pyrimidin-4-amine?
The IUPAC name of 6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[4-ethyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]pyrimidin-4-amine (CID 134440002) is 6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[4-ethyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]pyrimidin-4-amine.
What is the SMILES notation for 6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[4-ethyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]pyrimidin-4-amine?
The canonical SMILES for 6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[4-ethyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]pyrimidin-4-amine is CCc1c(-c2ccc(F)cc2)nn(C)c1Nc1cc(-n2nc(C)c(Cl)c2C)ncn1.
What is the InChIKey of 6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[4-ethyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]pyrimidin-4-amine?
The InChIKey is UPSVRWDUHZOBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN7/c1-5-16-20(14-6-8-15(23)9-7-14)28-29(4)21(16)26-17-10-18(25-11-24-17)30-13(3)19(22)12(2)27-30/h6-11H,5H2,1-4H3,(H,24,25,26).
What are the key properties of 6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[4-ethyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]pyrimidin-4-amine?
6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[4-ethyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]pyrimidin-4-amine has a molecular weight of 425.90 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[4-ethyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]pyrimidin-4-amine is sourced from PubChem (CID 134440002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).