5-methyl-6-[4-[2-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-amine

C22H29F3N6 — CID 123542751

IUPAC5-methyl-6-[4-[2-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-amine
SMILESCc1c(N)ncnc1N1CCN(C(CN2CCCC2)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H29F3N6/c1-16-20(26)27-15-28-21(16)31-11-9-30(10-12-31)19(14-29-7-2-3-8-29)17-5-4-6-18(13-17)22(23,24)25/h4-6,13,15,19H,2-3,7-12,14H2,1H3,(H2,26,27,28)
InChIKeyIFINWNPPFADSDZ-UHFFFAOYSA-N
MW434.51 g/mol
LogP3.35
Rot. Bonds5

About 5-methyl-6-[4-[2-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-amine

5-methyl-6-[4-[2-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-amine (PubChem CID 123542751) has the molecular formula C22H29F3N6 and a molecular weight of 434.51 g/mol. Its IUPAC name is 5-methyl-6-[4-[2-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-methyl-6-[4-[2-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-amine
PubChem CID123542751
Molecular FormulaC22H29F3N6
Molecular Weight434.51 g/mol
Exact Mass434.24
IUPAC Name5-methyl-6-[4-[2-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-amine
SMILESCc1c(N)ncnc1N1CCN(C(CN2CCCC2)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H29F3N6/c1-16-20(26)27-15-28-21(16)31-11-9-30(10-12-31)19(14-29-7-2-3-8-29)17-5-4-6-18(13-17)22(23,24)25/h4-6,13,15,19H,2-3,7-12,14H2,1H3,(H2,26,27,28)
InChIKeyIFINWNPPFADSDZ-UHFFFAOYSA-N
XLogP3.35
TPSA61.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-[4-[2-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-amine?
The IUPAC name of 5-methyl-6-[4-[2-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-amine (CID 123542751) is 5-methyl-6-[4-[2-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-amine.
What is the SMILES notation for 5-methyl-6-[4-[2-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-amine?
The canonical SMILES for 5-methyl-6-[4-[2-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-amine is Cc1c(N)ncnc1N1CCN(C(CN2CCCC2)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 5-methyl-6-[4-[2-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-amine?
The InChIKey is IFINWNPPFADSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N6/c1-16-20(26)27-15-28-21(16)31-11-9-30(10-12-31)19(14-29-7-2-3-8-29)17-5-4-6-18(13-17)22(23,24)25/h4-6,13,15,19H,2-3,7-12,14H2,1H3,(H2,26,27,28).
What are the key properties of 5-methyl-6-[4-[2-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-amine?
5-methyl-6-[4-[2-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-amine has a molecular weight of 434.51 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-[4-[2-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 123542751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).