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

C24H29ClF3N7S — CID 142159373

IUPAC6-N-[3-chloro-4-(trifluoromethylsulfanyl)phenyl]-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine;ethane
SMILESCC.CN(C)c1cc(Nc2ccc(SC(F)(F)F)c(Cl)c2)nc(N2CCN(c3ccccn3)CC2)n1
InChIInChI=1S/C22H23ClF3N7S.C2H6/c1-31(2)20-14-18(28-15-6-7-17(16(23)13-15)34-22(24,25)26)29-21(30-20)33-11-9-32(10-12-33)19-5-3-4-8-27-19;1-2/h3-8,13-14H,9-12H2,1-2H3,(H,28,29,30);1-2H3
InChIKeyIBSPAUHVMKUXPQ-UHFFFAOYSA-N
MW540.06 g/mol
LogP6.30
Rot. Bonds6

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

6-N-[3-chloro-4-(trifluoromethylsulfanyl)phenyl]-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine;ethane (PubChem CID 142159373) has the molecular formula C24H29ClF3N7S and a molecular weight of 540.06 g/mol. Its IUPAC name is 6-N-[3-chloro-4-(trifluoromethylsulfanyl)phenyl]-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine;ethane.

Molecular Properties

Compound Name6-N-[3-chloro-4-(trifluoromethylsulfanyl)phenyl]-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine;ethane
PubChem CID142159373
Molecular FormulaC24H29ClF3N7S
Molecular Weight540.06 g/mol
Exact Mass539.18
IUPAC Name6-N-[3-chloro-4-(trifluoromethylsulfanyl)phenyl]-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine;ethane
SMILESCC.CN(C)c1cc(Nc2ccc(SC(F)(F)F)c(Cl)c2)nc(N2CCN(c3ccccn3)CC2)n1
InChIInChI=1S/C22H23ClF3N7S.C2H6/c1-31(2)20-14-18(28-15-6-7-17(16(23)13-15)34-22(24,25)26)29-21(30-20)33-11-9-32(10-12-33)19-5-3-4-8-27-19;1-2/h3-8,13-14H,9-12H2,1-2H3,(H,28,29,30);1-2H3
InChIKeyIBSPAUHVMKUXPQ-UHFFFAOYSA-N
XLogP6.30
TPSA60.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.06
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3,5-dichlorophenyl)-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-amine
CID 2730488
4-N-(3-chloro-2,4-difluorophenyl)-2-N-[3-(4-methylpiperazin-1-yl)-5-methylsulfonylphenyl]pyrimidine-2,4-diamine
CID 145949725
5-chloro-4-N-(2-fluorophenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine
CID 155665813
N-(4-methylsulfanylphenyl)-2-piperidin-1-yl-7-[3-(trifluoromethyl)pyridin-2-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 58972768
4-(((4-Chlorophenyl)sulfanyl)methyl)-6-piperidino-2-(2-pyridinyl)pyrimidine
CID 3745211
5-chloro-4-N-(4-fluorophenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine
CID 155665825
5-chloro-4-N-(3-fluorophenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine
CID 155665836
6-(3-Chloropyridin-2-yl)-5,6,7,8-tetrahydro-N-(4-(trifluoromethylsulfonyl) phenyl)pyrido[4,3-d]pyrimidin-4-amine
CID 59346503
1-(3-Chloro-4-fluorophenyl)-3-(2-(4-(pyridin-2-yl)piperazin-1-yl)pyrimidin-5-yl)urea
CID 71790154
N-(3-chloro-4-fluorophenyl)-4-(2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl)piperazine-1-carboxamide
CID 71800267
6-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-4-N,4-N-dipropylpyrimidine-2,4,6-triamine
CID 10194481
6-chloro-4-N-(3,5-difluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine
CID 10215670

Frequently Asked Questions

What is the IUPAC name of 6-N-[3-chloro-4-(trifluoromethylsulfanyl)phenyl]-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine;ethane?
The IUPAC name of 6-N-[3-chloro-4-(trifluoromethylsulfanyl)phenyl]-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine;ethane (CID 142159373) is 6-N-[3-chloro-4-(trifluoromethylsulfanyl)phenyl]-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine;ethane.
What is the SMILES notation for 6-N-[3-chloro-4-(trifluoromethylsulfanyl)phenyl]-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine;ethane?
The canonical SMILES for 6-N-[3-chloro-4-(trifluoromethylsulfanyl)phenyl]-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine;ethane is CC.CN(C)c1cc(Nc2ccc(SC(F)(F)F)c(Cl)c2)nc(N2CCN(c3ccccn3)CC2)n1.
What is the InChIKey of 6-N-[3-chloro-4-(trifluoromethylsulfanyl)phenyl]-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine;ethane?
The InChIKey is IBSPAUHVMKUXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF3N7S.C2H6/c1-31(2)20-14-18(28-15-6-7-17(16(23)13-15)34-22(24,25)26)29-21(30-20)33-11-9-32(10-12-33)19-5-3-4-8-27-19;1-2/h3-8,13-14H,9-12H2,1-2H3,(H,28,29,30);1-2H3.
What are the key properties of 6-N-[3-chloro-4-(trifluoromethylsulfanyl)phenyl]-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine;ethane?
6-N-[3-chloro-4-(trifluoromethylsulfanyl)phenyl]-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine;ethane has a molecular weight of 540.06 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[3-chloro-4-(trifluoromethylsulfanyl)phenyl]-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine;ethane is sourced from PubChem (CID 142159373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).