6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[3-(4-fluorophenyl)-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]pyrimidin-4-amine

C22H23ClFN7O — CID 134440159

IUPAC6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[3-(4-fluorophenyl)-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]pyrimidin-4-amine
SMILESCOCCn1nc(-c2ccc(F)cc2)c(C)c1Nc1cc(-n2nc(C)c(Cl)c2C)ncn1
InChIInChI=1S/C22H23ClFN7O/c1-13-21(16-5-7-17(24)8-6-16)29-30(9-10-32-4)22(13)27-18-11-19(26-12-25-18)31-15(3)20(23)14(2)28-31/h5-8,11-12H,9-10H2,1-4H3,(H,25,26,27)
InChIKeyJFULVJCTHXKBLA-UHFFFAOYSA-N
MW455.93 g/mol
LogP4.63
Rot. Bonds7

About 6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[3-(4-fluorophenyl)-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]pyrimidin-4-amine

6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[3-(4-fluorophenyl)-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]pyrimidin-4-amine (PubChem CID 134440159) has the molecular formula C22H23ClFN7O and a molecular weight of 455.93 g/mol. Its IUPAC name is 6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[3-(4-fluorophenyl)-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[3-(4-fluorophenyl)-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]pyrimidin-4-amine
PubChem CID134440159
Molecular FormulaC22H23ClFN7O
Molecular Weight455.93 g/mol
Exact Mass455.16
IUPAC Name6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[3-(4-fluorophenyl)-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]pyrimidin-4-amine
SMILESCOCCn1nc(-c2ccc(F)cc2)c(C)c1Nc1cc(-n2nc(C)c(Cl)c2C)ncn1
InChIInChI=1S/C22H23ClFN7O/c1-13-21(16-5-7-17(24)8-6-16)29-30(9-10-32-4)22(13)27-18-11-19(26-12-25-18)31-15(3)20(23)14(2)28-31/h5-8,11-12H,9-10H2,1-4H3,(H,25,26,27)
InChIKeyJFULVJCTHXKBLA-UHFFFAOYSA-N
XLogP4.63
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.93
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-(2-methoxyethyl)-4-methylpyrazol-5-yl]pyrimidin-4-amine?
The IUPAC name of 6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[3-(4-fluorophenyl)-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]pyrimidin-4-amine (CID 134440159) is 6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[3-(4-fluorophenyl)-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]pyrimidin-4-amine.
What is the SMILES notation for 6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[3-(4-fluorophenyl)-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]pyrimidin-4-amine?
The canonical SMILES for 6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[3-(4-fluorophenyl)-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]pyrimidin-4-amine is COCCn1nc(-c2ccc(F)cc2)c(C)c1Nc1cc(-n2nc(C)c(Cl)c2C)ncn1.
What is the InChIKey of 6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[3-(4-fluorophenyl)-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]pyrimidin-4-amine?
The InChIKey is JFULVJCTHXKBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN7O/c1-13-21(16-5-7-17(24)8-6-16)29-30(9-10-32-4)22(13)27-18-11-19(26-12-25-18)31-15(3)20(23)14(2)28-31/h5-8,11-12H,9-10H2,1-4H3,(H,25,26,27).
What are the key properties of 6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[3-(4-fluorophenyl)-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]pyrimidin-4-amine?
6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[3-(4-fluorophenyl)-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]pyrimidin-4-amine has a molecular weight of 455.93 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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-(2-methoxyethyl)-4-methylpyrazol-5-yl]pyrimidin-4-amine is sourced from PubChem (CID 134440159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).