4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(2-methoxyethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile

C25H28F4N8O — CID 71516712

IUPAC4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(2-methoxyethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile
SMILESCOCCNCCn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2C#N)CC1
InChIInChI=1S/C25H28F4N8O/c1-38-11-7-32-6-10-37-14-21(17-2-3-20(26)19(12-17)25(27,28)29)35-23(37)16-4-8-36(9-5-16)24-18(13-30)22(31)33-15-34-24/h2-3,12,14-16,32H,4-11H2,1H3,(H2,31,33,34)
InChIKeyWTXODCJICMVXLA-UHFFFAOYSA-N
MW532.55 g/mol
LogP3.57
Rot. Bonds9

About 4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(2-methoxyethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile

4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(2-methoxyethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile (PubChem CID 71516712) has the molecular formula C25H28F4N8O and a molecular weight of 532.55 g/mol. Its IUPAC name is 4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(2-methoxyethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(2-methoxyethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile
PubChem CID71516712
Molecular FormulaC25H28F4N8O
Molecular Weight532.55 g/mol
Exact Mass532.23
IUPAC Name4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(2-methoxyethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile
SMILESCOCCNCCn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2C#N)CC1
InChIInChI=1S/C25H28F4N8O/c1-38-11-7-32-6-10-37-14-21(17-2-3-20(26)19(12-17)25(27,28)29)35-23(37)16-4-8-36(9-5-16)24-18(13-30)22(31)33-15-34-24/h2-3,12,14-16,32H,4-11H2,1H3,(H2,31,33,34)
InChIKeyWTXODCJICMVXLA-UHFFFAOYSA-N
XLogP3.57
TPSA117.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.55
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(2-methoxyethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(2-methoxyethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile (CID 71516712) is 4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(2-methoxyethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(2-methoxyethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(2-methoxyethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile is COCCNCCn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2C#N)CC1.
What is the InChIKey of 4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(2-methoxyethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile?
The InChIKey is WTXODCJICMVXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F4N8O/c1-38-11-7-32-6-10-37-14-21(17-2-3-20(26)19(12-17)25(27,28)29)35-23(37)16-4-8-36(9-5-16)24-18(13-30)22(31)33-15-34-24/h2-3,12,14-16,32H,4-11H2,1H3,(H2,31,33,34).
What are the key properties of 4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(2-methoxyethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile?
4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(2-methoxyethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile has a molecular weight of 532.55 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(2-methoxyethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 71516712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).