6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(5-methoxy-3-pyridinyl)pyrimidin-4-amine

C26H25F4N7O — CID 89442563

IUPAC6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(5-methoxy-3-pyridinyl)pyrimidin-4-amine
SMILESCOc1cncc(-c2c(N)ncnc2N2CCC(c3nc(-c4ccc(F)c(C(F)(F)F)c4)cn3C)CC2)c1
InChIInChI=1S/C26H25F4N7O/c1-36-13-21(16-3-4-20(27)19(10-16)26(28,29)30)35-24(36)15-5-7-37(8-6-15)25-22(23(31)33-14-34-25)17-9-18(38-2)12-32-11-17/h3-4,9-15H,5-8H2,1-2H3,(H2,31,33,34)
InChIKeyDKENCUSPYOGZEI-UHFFFAOYSA-N
MW527.53 g/mol
LogP5.07
Rot. Bonds5

About 6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(5-methoxy-3-pyridinyl)pyrimidin-4-amine

6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(5-methoxy-3-pyridinyl)pyrimidin-4-amine (PubChem CID 89442563) has the molecular formula C26H25F4N7O and a molecular weight of 527.53 g/mol. Its IUPAC name is 6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(5-methoxy-3-pyridinyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(5-methoxy-3-pyridinyl)pyrimidin-4-amine
PubChem CID89442563
Molecular FormulaC26H25F4N7O
Molecular Weight527.53 g/mol
Exact Mass527.21
IUPAC Name6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(5-methoxy-3-pyridinyl)pyrimidin-4-amine
SMILESCOc1cncc(-c2c(N)ncnc2N2CCC(c3nc(-c4ccc(F)c(C(F)(F)F)c4)cn3C)CC2)c1
InChIInChI=1S/C26H25F4N7O/c1-36-13-21(16-3-4-20(27)19(10-16)26(28,29)30)35-24(36)15-5-7-37(8-6-15)25-22(23(31)33-14-34-25)17-9-18(38-2)12-32-11-17/h3-4,9-15H,5-8H2,1-2H3,(H2,31,33,34)
InChIKeyDKENCUSPYOGZEI-UHFFFAOYSA-N
XLogP5.07
TPSA94.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.53
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(5-methoxy-3-pyridinyl)pyrimidin-4-amine?
The IUPAC name of 6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(5-methoxy-3-pyridinyl)pyrimidin-4-amine (CID 89442563) is 6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(5-methoxy-3-pyridinyl)pyrimidin-4-amine.
What is the SMILES notation for 6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(5-methoxy-3-pyridinyl)pyrimidin-4-amine?
The canonical SMILES for 6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(5-methoxy-3-pyridinyl)pyrimidin-4-amine is COc1cncc(-c2c(N)ncnc2N2CCC(c3nc(-c4ccc(F)c(C(F)(F)F)c4)cn3C)CC2)c1.
What is the InChIKey of 6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(5-methoxy-3-pyridinyl)pyrimidin-4-amine?
The InChIKey is DKENCUSPYOGZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F4N7O/c1-36-13-21(16-3-4-20(27)19(10-16)26(28,29)30)35-24(36)15-5-7-37(8-6-15)25-22(23(31)33-14-34-25)17-9-18(38-2)12-32-11-17/h3-4,9-15H,5-8H2,1-2H3,(H2,31,33,34).
What are the key properties of 6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(5-methoxy-3-pyridinyl)pyrimidin-4-amine?
6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(5-methoxy-3-pyridinyl)pyrimidin-4-amine has a molecular weight of 527.53 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(5-methoxy-3-pyridinyl)pyrimidin-4-amine is sourced from PubChem (CID 89442563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).