N-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-ethyl-5-(4-fluorophenyl)pyrazol-3-yl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine

C28H38FN7OSi — CID 142754170

IUPACN-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-ethyl-5-(4-fluorophenyl)pyrazol-3-yl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine
SMILESCCc1c(Nc2cc(-n3nc(C)cc3C)ncn2)nn(CCO[Si](C)(C)C(C)(C)C)c1-c1ccc(F)cc1
InChIInChI=1S/C28H38FN7OSi/c1-9-23-26(21-10-12-22(29)13-11-21)35(14-15-37-38(7,8)28(4,5)6)34-27(23)32-24-17-25(31-18-30-24)36-20(3)16-19(2)33-36/h10-13,16-18H,9,14-15H2,1-8H3,(H,30,31,32,34)
InChIKeyDRGZGNYRUVAVHD-UHFFFAOYSA-N
MW535.74 g/mol
LogP6.61
Rot. Bonds9

About N-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-ethyl-5-(4-fluorophenyl)pyrazol-3-yl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine

N-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-ethyl-5-(4-fluorophenyl)pyrazol-3-yl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine (PubChem CID 142754170) has the molecular formula C28H38FN7OSi and a molecular weight of 535.74 g/mol. Its IUPAC name is N-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-ethyl-5-(4-fluorophenyl)pyrazol-3-yl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-ethyl-5-(4-fluorophenyl)pyrazol-3-yl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine
PubChem CID142754170
Molecular FormulaC28H38FN7OSi
Molecular Weight535.74 g/mol
Exact Mass535.29
IUPAC NameN-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-ethyl-5-(4-fluorophenyl)pyrazol-3-yl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine
SMILESCCc1c(Nc2cc(-n3nc(C)cc3C)ncn2)nn(CCO[Si](C)(C)C(C)(C)C)c1-c1ccc(F)cc1
InChIInChI=1S/C28H38FN7OSi/c1-9-23-26(21-10-12-22(29)13-11-21)35(14-15-37-38(7,8)28(4,5)6)34-27(23)32-24-17-25(31-18-30-24)36-20(3)16-19(2)33-36/h10-13,16-18H,9,14-15H2,1-8H3,(H,30,31,32,34)
InChIKeyDRGZGNYRUVAVHD-UHFFFAOYSA-N
XLogP6.61
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.74
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-ethyl-5-(4-fluorophenyl)pyrazol-3-yl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine?
The IUPAC name of N-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-ethyl-5-(4-fluorophenyl)pyrazol-3-yl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine (CID 142754170) is N-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-ethyl-5-(4-fluorophenyl)pyrazol-3-yl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-ethyl-5-(4-fluorophenyl)pyrazol-3-yl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine?
The canonical SMILES for N-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-ethyl-5-(4-fluorophenyl)pyrazol-3-yl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine is CCc1c(Nc2cc(-n3nc(C)cc3C)ncn2)nn(CCO[Si](C)(C)C(C)(C)C)c1-c1ccc(F)cc1.
What is the InChIKey of N-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-ethyl-5-(4-fluorophenyl)pyrazol-3-yl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine?
The InChIKey is DRGZGNYRUVAVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38FN7OSi/c1-9-23-26(21-10-12-22(29)13-11-21)35(14-15-37-38(7,8)28(4,5)6)34-27(23)32-24-17-25(31-18-30-24)36-20(3)16-19(2)33-36/h10-13,16-18H,9,14-15H2,1-8H3,(H,30,31,32,34).
What are the key properties of N-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-ethyl-5-(4-fluorophenyl)pyrazol-3-yl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine?
N-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-ethyl-5-(4-fluorophenyl)pyrazol-3-yl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine has a molecular weight of 535.74 g/mol, XLogP of 6.61, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-ethyl-5-(4-fluorophenyl)pyrazol-3-yl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 142754170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).