5-bromo-6-[4-[1-(2-pyrrolidin-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine

C25H29BrF3N7 — CID 89450290

IUPAC5-bromo-6-[4-[1-(2-pyrrolidin-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine
SMILESNc1ncnc(N2CCC(c3nc(-c4cccc(C(F)(F)F)c4)cn3CCN3CCCC3)CC2)c1Br
InChIInChI=1S/C25H29BrF3N7/c26-21-22(30)31-16-32-24(21)35-10-6-17(7-11-35)23-33-20(15-36(23)13-12-34-8-1-2-9-34)18-4-3-5-19(14-18)25(27,28)29/h3-5,14-17H,1-2,6-13H2,(H2,30,31,32)
InChIKeyNLKBUXJOZSFKGH-UHFFFAOYSA-N
MW564.45 g/mol
LogP5.18
Rot. Bonds6

About 5-bromo-6-[4-[1-(2-pyrrolidin-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine

5-bromo-6-[4-[1-(2-pyrrolidin-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine (PubChem CID 89450290) has the molecular formula C25H29BrF3N7 and a molecular weight of 564.45 g/mol. Its IUPAC name is 5-bromo-6-[4-[1-(2-pyrrolidin-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-6-[4-[1-(2-pyrrolidin-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine
PubChem CID89450290
Molecular FormulaC25H29BrF3N7
Molecular Weight564.45 g/mol
Exact Mass563.16
IUPAC Name5-bromo-6-[4-[1-(2-pyrrolidin-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine
SMILESNc1ncnc(N2CCC(c3nc(-c4cccc(C(F)(F)F)c4)cn3CCN3CCCC3)CC2)c1Br
InChIInChI=1S/C25H29BrF3N7/c26-21-22(30)31-16-32-24(21)35-10-6-17(7-11-35)23-33-20(15-36(23)13-12-34-8-1-2-9-34)18-4-3-5-19(14-18)25(27,28)29/h3-5,14-17H,1-2,6-13H2,(H2,30,31,32)
InChIKeyNLKBUXJOZSFKGH-UHFFFAOYSA-N
XLogP5.18
TPSA76.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.45
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[4-[1-(2-pyrrolidin-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine?
The IUPAC name of 5-bromo-6-[4-[1-(2-pyrrolidin-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine (CID 89450290) is 5-bromo-6-[4-[1-(2-pyrrolidin-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-6-[4-[1-(2-pyrrolidin-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine?
The canonical SMILES for 5-bromo-6-[4-[1-(2-pyrrolidin-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine is Nc1ncnc(N2CCC(c3nc(-c4cccc(C(F)(F)F)c4)cn3CCN3CCCC3)CC2)c1Br.
What is the InChIKey of 5-bromo-6-[4-[1-(2-pyrrolidin-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine?
The InChIKey is NLKBUXJOZSFKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrF3N7/c26-21-22(30)31-16-32-24(21)35-10-6-17(7-11-35)23-33-20(15-36(23)13-12-34-8-1-2-9-34)18-4-3-5-19(14-18)25(27,28)29/h3-5,14-17H,1-2,6-13H2,(H2,30,31,32).
What are the key properties of 5-bromo-6-[4-[1-(2-pyrrolidin-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine?
5-bromo-6-[4-[1-(2-pyrrolidin-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine has a molecular weight of 564.45 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[4-[1-(2-pyrrolidin-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 89450290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).