6-(3,5-dimethylpyrazol-1-yl)-N-[4-ethyl-5-(4-fluorophenyl)-1-(2-phenylmethoxyethyl)pyrazol-3-yl]pyrimidin-4-amine

C29H30FN7O — CID 134440201

IUPAC6-(3,5-dimethylpyrazol-1-yl)-N-[4-ethyl-5-(4-fluorophenyl)-1-(2-phenylmethoxyethyl)pyrazol-3-yl]pyrimidin-4-amine
SMILESCCc1c(Nc2cc(-n3nc(C)cc3C)ncn2)nn(CCOCc2ccccc2)c1-c1ccc(F)cc1
InChIInChI=1S/C29H30FN7O/c1-4-25-28(23-10-12-24(30)13-11-23)36(14-15-38-18-22-8-6-5-7-9-22)35-29(25)33-26-17-27(32-19-31-26)37-21(3)16-20(2)34-37/h5-13,16-17,19H,4,14-15,18H2,1-3H3,(H,31,32,33,35)
InChIKeyIQHGPCYOHWLDOQ-UHFFFAOYSA-N
MW511.61 g/mol
LogP5.80
Rot. Bonds10

About 6-(3,5-dimethylpyrazol-1-yl)-N-[4-ethyl-5-(4-fluorophenyl)-1-(2-phenylmethoxyethyl)pyrazol-3-yl]pyrimidin-4-amine

6-(3,5-dimethylpyrazol-1-yl)-N-[4-ethyl-5-(4-fluorophenyl)-1-(2-phenylmethoxyethyl)pyrazol-3-yl]pyrimidin-4-amine (PubChem CID 134440201) has the molecular formula C29H30FN7O and a molecular weight of 511.61 g/mol. Its IUPAC name is 6-(3,5-dimethylpyrazol-1-yl)-N-[4-ethyl-5-(4-fluorophenyl)-1-(2-phenylmethoxyethyl)pyrazol-3-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(3,5-dimethylpyrazol-1-yl)-N-[4-ethyl-5-(4-fluorophenyl)-1-(2-phenylmethoxyethyl)pyrazol-3-yl]pyrimidin-4-amine
PubChem CID134440201
Molecular FormulaC29H30FN7O
Molecular Weight511.61 g/mol
Exact Mass511.25
IUPAC Name6-(3,5-dimethylpyrazol-1-yl)-N-[4-ethyl-5-(4-fluorophenyl)-1-(2-phenylmethoxyethyl)pyrazol-3-yl]pyrimidin-4-amine
SMILESCCc1c(Nc2cc(-n3nc(C)cc3C)ncn2)nn(CCOCc2ccccc2)c1-c1ccc(F)cc1
InChIInChI=1S/C29H30FN7O/c1-4-25-28(23-10-12-24(30)13-11-23)36(14-15-38-18-22-8-6-5-7-9-22)35-29(25)33-26-17-27(32-19-31-26)37-21(3)16-20(2)34-37/h5-13,16-17,19H,4,14-15,18H2,1-3H3,(H,31,32,33,35)
InChIKeyIQHGPCYOHWLDOQ-UHFFFAOYSA-N
XLogP5.80
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.61
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethylpyrazol-1-yl)-N-[4-ethyl-5-(4-fluorophenyl)-1-(2-phenylmethoxyethyl)pyrazol-3-yl]pyrimidin-4-amine?
The IUPAC name of 6-(3,5-dimethylpyrazol-1-yl)-N-[4-ethyl-5-(4-fluorophenyl)-1-(2-phenylmethoxyethyl)pyrazol-3-yl]pyrimidin-4-amine (CID 134440201) is 6-(3,5-dimethylpyrazol-1-yl)-N-[4-ethyl-5-(4-fluorophenyl)-1-(2-phenylmethoxyethyl)pyrazol-3-yl]pyrimidin-4-amine.
What is the SMILES notation for 6-(3,5-dimethylpyrazol-1-yl)-N-[4-ethyl-5-(4-fluorophenyl)-1-(2-phenylmethoxyethyl)pyrazol-3-yl]pyrimidin-4-amine?
The canonical SMILES for 6-(3,5-dimethylpyrazol-1-yl)-N-[4-ethyl-5-(4-fluorophenyl)-1-(2-phenylmethoxyethyl)pyrazol-3-yl]pyrimidin-4-amine is CCc1c(Nc2cc(-n3nc(C)cc3C)ncn2)nn(CCOCc2ccccc2)c1-c1ccc(F)cc1.
What is the InChIKey of 6-(3,5-dimethylpyrazol-1-yl)-N-[4-ethyl-5-(4-fluorophenyl)-1-(2-phenylmethoxyethyl)pyrazol-3-yl]pyrimidin-4-amine?
The InChIKey is IQHGPCYOHWLDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN7O/c1-4-25-28(23-10-12-24(30)13-11-23)36(14-15-38-18-22-8-6-5-7-9-22)35-29(25)33-26-17-27(32-19-31-26)37-21(3)16-20(2)34-37/h5-13,16-17,19H,4,14-15,18H2,1-3H3,(H,31,32,33,35).
What are the key properties of 6-(3,5-dimethylpyrazol-1-yl)-N-[4-ethyl-5-(4-fluorophenyl)-1-(2-phenylmethoxyethyl)pyrazol-3-yl]pyrimidin-4-amine?
6-(3,5-dimethylpyrazol-1-yl)-N-[4-ethyl-5-(4-fluorophenyl)-1-(2-phenylmethoxyethyl)pyrazol-3-yl]pyrimidin-4-amine has a molecular weight of 511.61 g/mol, XLogP of 5.80, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethylpyrazol-1-yl)-N-[4-ethyl-5-(4-fluorophenyl)-1-(2-phenylmethoxyethyl)pyrazol-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 134440201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).