4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)-6-N-[3-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]pyrimidine-4,6-diamine

C23H23F6N7S — CID 58017449

IUPAC4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)-6-N-[3-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]pyrimidine-4,6-diamine
SMILESCN(C)c1cc(Nc2ccc(SC(F)(F)F)c(C(F)(F)F)c2)nc(N2CCN(c3ccccn3)CC2)n1
InChIInChI=1S/C23H23F6N7S/c1-34(2)20-14-18(31-15-6-7-17(37-23(27,28)29)16(13-15)22(24,25)26)32-21(33-20)36-11-9-35(10-12-36)19-5-3-4-8-30-19/h3-8,13-14H,9-12H2,1-2H3,(H,31,32,33)
InChIKeyDIOJDRMWQFYFKA-UHFFFAOYSA-N
MW543.54 g/mol
LogP5.64
Rot. Bonds6

About 4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)-6-N-[3-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]pyrimidine-4,6-diamine

4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)-6-N-[3-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]pyrimidine-4,6-diamine (PubChem CID 58017449) has the molecular formula C23H23F6N7S and a molecular weight of 543.54 g/mol. Its IUPAC name is 4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)-6-N-[3-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)-6-N-[3-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]pyrimidine-4,6-diamine
PubChem CID58017449
Molecular FormulaC23H23F6N7S
Molecular Weight543.54 g/mol
Exact Mass543.16
IUPAC Name4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)-6-N-[3-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]pyrimidine-4,6-diamine
SMILESCN(C)c1cc(Nc2ccc(SC(F)(F)F)c(C(F)(F)F)c2)nc(N2CCN(c3ccccn3)CC2)n1
InChIInChI=1S/C23H23F6N7S/c1-34(2)20-14-18(31-15-6-7-17(37-23(27,28)29)16(13-15)22(24,25)26)32-21(33-20)36-11-9-35(10-12-36)19-5-3-4-8-30-19/h3-8,13-14H,9-12H2,1-2H3,(H,31,32,33)
InChIKeyDIOJDRMWQFYFKA-UHFFFAOYSA-N
XLogP5.64
TPSA60.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.54
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)-6-N-[3-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)-6-N-[3-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]pyrimidine-4,6-diamine (CID 58017449) is 4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)-6-N-[3-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)-6-N-[3-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)-6-N-[3-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]pyrimidine-4,6-diamine is CN(C)c1cc(Nc2ccc(SC(F)(F)F)c(C(F)(F)F)c2)nc(N2CCN(c3ccccn3)CC2)n1.
What is the InChIKey of 4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)-6-N-[3-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]pyrimidine-4,6-diamine?
The InChIKey is DIOJDRMWQFYFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F6N7S/c1-34(2)20-14-18(31-15-6-7-17(37-23(27,28)29)16(13-15)22(24,25)26)32-21(33-20)36-11-9-35(10-12-36)19-5-3-4-8-30-19/h3-8,13-14H,9-12H2,1-2H3,(H,31,32,33).
What are the key properties of 4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)-6-N-[3-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]pyrimidine-4,6-diamine?
4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)-6-N-[3-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]pyrimidine-4,6-diamine has a molecular weight of 543.54 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)-6-N-[3-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 58017449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).