5-(4-fluorophenyl)-6-[4-[2-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-amine

C28H32F4N6 — CID 89444917

IUPAC5-(4-fluorophenyl)-6-[4-[2-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-amine
SMILESNc1ncnc(N2CCN(C(CN3CCCCC3)c3ccc(C(F)(F)F)cc3)CC2)c1-c1ccc(F)cc1
InChIInChI=1S/C28H32F4N6/c29-23-10-6-21(7-11-23)25-26(33)34-19-35-27(25)38-16-14-37(15-17-38)24(18-36-12-2-1-3-13-36)20-4-8-22(9-5-20)28(30,31)32/h4-11,19,24H,1-3,12-18H2,(H2,33,34,35)
InChIKeyWJKBZYILJASKEE-UHFFFAOYSA-N
MW528.60 g/mol
LogP5.23
Rot. Bonds6

About 5-(4-fluorophenyl)-6-[4-[2-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-amine

5-(4-fluorophenyl)-6-[4-[2-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-amine (PubChem CID 89444917) has the molecular formula C28H32F4N6 and a molecular weight of 528.60 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-6-[4-[2-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(4-fluorophenyl)-6-[4-[2-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-amine
PubChem CID89444917
Molecular FormulaC28H32F4N6
Molecular Weight528.60 g/mol
Exact Mass528.26
IUPAC Name5-(4-fluorophenyl)-6-[4-[2-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-amine
SMILESNc1ncnc(N2CCN(C(CN3CCCCC3)c3ccc(C(F)(F)F)cc3)CC2)c1-c1ccc(F)cc1
InChIInChI=1S/C28H32F4N6/c29-23-10-6-21(7-11-23)25-26(33)34-19-35-27(25)38-16-14-37(15-17-38)24(18-36-12-2-1-3-13-36)20-4-8-22(9-5-20)28(30,31)32/h4-11,19,24H,1-3,12-18H2,(H2,33,34,35)
InChIKeyWJKBZYILJASKEE-UHFFFAOYSA-N
XLogP5.23
TPSA61.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.60
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-6-[4-[2-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-amine?
The IUPAC name of 5-(4-fluorophenyl)-6-[4-[2-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-amine (CID 89444917) is 5-(4-fluorophenyl)-6-[4-[2-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-amine.
What is the SMILES notation for 5-(4-fluorophenyl)-6-[4-[2-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-amine?
The canonical SMILES for 5-(4-fluorophenyl)-6-[4-[2-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-amine is Nc1ncnc(N2CCN(C(CN3CCCCC3)c3ccc(C(F)(F)F)cc3)CC2)c1-c1ccc(F)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-6-[4-[2-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-amine?
The InChIKey is WJKBZYILJASKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F4N6/c29-23-10-6-21(7-11-23)25-26(33)34-19-35-27(25)38-16-14-37(15-17-38)24(18-36-12-2-1-3-13-36)20-4-8-22(9-5-20)28(30,31)32/h4-11,19,24H,1-3,12-18H2,(H2,33,34,35).
What are the key properties of 5-(4-fluorophenyl)-6-[4-[2-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-amine?
5-(4-fluorophenyl)-6-[4-[2-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-amine has a molecular weight of 528.60 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-6-[4-[2-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 89444917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).