5-bromo-6-[4-[1-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]piperazin-1-yl]pyrimidin-4-amine

C20H26BrFN6 — CID 89446782

IUPAC5-bromo-6-[4-[1-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]piperazin-1-yl]pyrimidin-4-amine
SMILESNc1ncnc(N2CCN(C(CN3CCCC3)c3ccc(F)cc3)CC2)c1Br
InChIInChI=1S/C20H26BrFN6/c21-18-19(23)24-14-25-20(18)28-11-9-27(10-12-28)17(13-26-7-1-2-8-26)15-3-5-16(22)6-4-15/h3-6,14,17H,1-2,7-13H2,(H2,23,24,25)
InChIKeyKODBGGCHGJZJNY-UHFFFAOYSA-N
MW449.37 g/mol
LogP2.92
Rot. Bonds5

About 5-bromo-6-[4-[1-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]piperazin-1-yl]pyrimidin-4-amine

5-bromo-6-[4-[1-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]piperazin-1-yl]pyrimidin-4-amine (PubChem CID 89446782) has the molecular formula C20H26BrFN6 and a molecular weight of 449.37 g/mol. Its IUPAC name is 5-bromo-6-[4-[1-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]piperazin-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-6-[4-[1-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]piperazin-1-yl]pyrimidin-4-amine
PubChem CID89446782
Molecular FormulaC20H26BrFN6
Molecular Weight449.37 g/mol
Exact Mass448.14
IUPAC Name5-bromo-6-[4-[1-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]piperazin-1-yl]pyrimidin-4-amine
SMILESNc1ncnc(N2CCN(C(CN3CCCC3)c3ccc(F)cc3)CC2)c1Br
InChIInChI=1S/C20H26BrFN6/c21-18-19(23)24-14-25-20(18)28-11-9-27(10-12-28)17(13-26-7-1-2-8-26)15-3-5-16(22)6-4-15/h3-6,14,17H,1-2,7-13H2,(H2,23,24,25)
InChIKeyKODBGGCHGJZJNY-UHFFFAOYSA-N
XLogP2.92
TPSA61.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.37
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[4-[1-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]piperazin-1-yl]pyrimidin-4-amine?
The IUPAC name of 5-bromo-6-[4-[1-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]piperazin-1-yl]pyrimidin-4-amine (CID 89446782) is 5-bromo-6-[4-[1-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]piperazin-1-yl]pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-6-[4-[1-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]piperazin-1-yl]pyrimidin-4-amine?
The canonical SMILES for 5-bromo-6-[4-[1-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]piperazin-1-yl]pyrimidin-4-amine is Nc1ncnc(N2CCN(C(CN3CCCC3)c3ccc(F)cc3)CC2)c1Br.
What is the InChIKey of 5-bromo-6-[4-[1-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]piperazin-1-yl]pyrimidin-4-amine?
The InChIKey is KODBGGCHGJZJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrFN6/c21-18-19(23)24-14-25-20(18)28-11-9-27(10-12-28)17(13-26-7-1-2-8-26)15-3-5-16(22)6-4-15/h3-6,14,17H,1-2,7-13H2,(H2,23,24,25).
What are the key properties of 5-bromo-6-[4-[1-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]piperazin-1-yl]pyrimidin-4-amine?
5-bromo-6-[4-[1-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]piperazin-1-yl]pyrimidin-4-amine has a molecular weight of 449.37 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[4-[1-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]piperazin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 89446782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).