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

C20H19ClFN7 — CID 134439966

IUPAC6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[3-(4-fluorophenyl)-1,4-dimethylpyrazol-5-yl]pyrimidin-4-amine
SMILESCc1nn(-c2cc(Nc3c(C)c(-c4ccc(F)cc4)nn3C)ncn2)c(C)c1Cl
InChIInChI=1S/C20H19ClFN7/c1-11-19(14-5-7-15(22)8-6-14)27-28(4)20(11)25-16-9-17(24-10-23-16)29-13(3)18(21)12(2)26-29/h5-10H,1-4H3,(H,23,24,25)
InChIKeyREYSUBWFBPXUNE-UHFFFAOYSA-N
MW411.87 g/mol
LogP4.52
Rot. Bonds4

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

6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[3-(4-fluorophenyl)-1,4-dimethylpyrazol-5-yl]pyrimidin-4-amine (PubChem CID 134439966) has the molecular formula C20H19ClFN7 and a molecular weight of 411.87 g/mol. Its IUPAC name is 6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[3-(4-fluorophenyl)-1,4-dimethylpyrazol-5-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[3-(4-fluorophenyl)-1,4-dimethylpyrazol-5-yl]pyrimidin-4-amine
PubChem CID134439966
Molecular FormulaC20H19ClFN7
Molecular Weight411.87 g/mol
Exact Mass411.14
IUPAC Name6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[3-(4-fluorophenyl)-1,4-dimethylpyrazol-5-yl]pyrimidin-4-amine
SMILESCc1nn(-c2cc(Nc3c(C)c(-c4ccc(F)cc4)nn3C)ncn2)c(C)c1Cl
InChIInChI=1S/C20H19ClFN7/c1-11-19(14-5-7-15(22)8-6-14)27-28(4)20(11)25-16-9-17(24-10-23-16)29-13(3)18(21)12(2)26-29/h5-10H,1-4H3,(H,23,24,25)
InChIKeyREYSUBWFBPXUNE-UHFFFAOYSA-N
XLogP4.52
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.87
LogP ≤ 54.52
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-[3-(4-fluorophenyl)-1,4-dimethylpyrazol-5-yl]pyrimidin-4-amine?
The IUPAC name of 6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[3-(4-fluorophenyl)-1,4-dimethylpyrazol-5-yl]pyrimidin-4-amine (CID 134439966) is 6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[3-(4-fluorophenyl)-1,4-dimethylpyrazol-5-yl]pyrimidin-4-amine.
What is the SMILES notation for 6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[3-(4-fluorophenyl)-1,4-dimethylpyrazol-5-yl]pyrimidin-4-amine?
The canonical SMILES for 6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[3-(4-fluorophenyl)-1,4-dimethylpyrazol-5-yl]pyrimidin-4-amine is Cc1nn(-c2cc(Nc3c(C)c(-c4ccc(F)cc4)nn3C)ncn2)c(C)c1Cl.
What is the InChIKey of 6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[3-(4-fluorophenyl)-1,4-dimethylpyrazol-5-yl]pyrimidin-4-amine?
The InChIKey is REYSUBWFBPXUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN7/c1-11-19(14-5-7-15(22)8-6-14)27-28(4)20(11)25-16-9-17(24-10-23-16)29-13(3)18(21)12(2)26-29/h5-10H,1-4H3,(H,23,24,25).
What are the key properties of 6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[3-(4-fluorophenyl)-1,4-dimethylpyrazol-5-yl]pyrimidin-4-amine?
6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[3-(4-fluorophenyl)-1,4-dimethylpyrazol-5-yl]pyrimidin-4-amine has a molecular weight of 411.87 g/mol, XLogP of 4.52, 4 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-[3-(4-fluorophenyl)-1,4-dimethylpyrazol-5-yl]pyrimidin-4-amine is sourced from PubChem (CID 134439966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).