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

C22H23ClF3N7S — CID 10301111

IUPAC6-N-[3-chloro-4-(trifluoromethylsulfanyl)phenyl]-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine
SMILESCN(C)c1cc(Nc2ccc(SC(F)(F)F)c(Cl)c2)nc(N2CCN(c3ccccn3)CC2)n1
InChIInChI=1S/C22H23ClF3N7S/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/h3-8,13-14H,9-12H2,1-2H3,(H,28,29,30)
InChIKeyUXUMNIWTXDEACP-UHFFFAOYSA-N
MW509.99 g/mol
LogP5.27
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

6-N-[3-chloro-4-(trifluoromethylsulfanyl)phenyl]-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine (PubChem CID 10301111) has the molecular formula C22H23ClF3N7S and a molecular weight of 509.99 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.

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
PubChem CID10301111
Molecular FormulaC22H23ClF3N7S
Molecular Weight509.99 g/mol
Exact Mass509.14
IUPAC Name6-N-[3-chloro-4-(trifluoromethylsulfanyl)phenyl]-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine
SMILESCN(C)c1cc(Nc2ccc(SC(F)(F)F)c(Cl)c2)nc(N2CCN(c3ccccn3)CC2)n1
InChIInChI=1S/C22H23ClF3N7S/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/h3-8,13-14H,9-12H2,1-2H3,(H,28,29,30)
InChIKeyUXUMNIWTXDEACP-UHFFFAOYSA-N
XLogP5.27
TPSA60.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.99
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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?
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 (CID 10301111) is 6-N-[3-chloro-4-(trifluoromethylsulfanyl)phenyl]-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine.
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?
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 is 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?
The InChIKey is UXUMNIWTXDEACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF3N7S/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/h3-8,13-14H,9-12H2,1-2H3,(H,28,29,30).
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?
6-N-[3-chloro-4-(trifluoromethylsulfanyl)phenyl]-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine has a molecular weight of 509.99 g/mol, XLogP of 5.27, 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 is sourced from PubChem (CID 10301111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).