2-methyl-3-[[6-(pyridin-4-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid

C18H17F3N6O4S — CID 67324844

IUPAC2-methyl-3-[[6-(pyridin-4-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCc1c(Nc2cc(Nc3ccncc3)ncn2)cccc1S(N)(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C16H16N6O2S.C2HF3O2/c1-11-13(3-2-4-14(11)25(17,23)24)22-16-9-15(19-10-20-16)21-12-5-7-18-8-6-12;3-2(4,5)1(6)7/h2-10H,1H3,(H2,17,23,24)(H2,18,19,20,21,22);(H,6,7)
InChIKeyBBCGSRQWAGHARD-UHFFFAOYSA-N
MW470.43 g/mol
LogP2.95
Rot. Bonds5

About 2-methyl-3-[[6-(pyridin-4-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid

2-methyl-3-[[6-(pyridin-4-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 67324844) has the molecular formula C18H17F3N6O4S and a molecular weight of 470.43 g/mol. Its IUPAC name is 2-methyl-3-[[6-(pyridin-4-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methyl-3-[[6-(pyridin-4-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID67324844
Molecular FormulaC18H17F3N6O4S
Molecular Weight470.43 g/mol
Exact Mass470.10
IUPAC Name2-methyl-3-[[6-(pyridin-4-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCc1c(Nc2cc(Nc3ccncc3)ncn2)cccc1S(N)(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C16H16N6O2S.C2HF3O2/c1-11-13(3-2-4-14(11)25(17,23)24)22-16-9-15(19-10-20-16)21-12-5-7-18-8-6-12;3-2(4,5)1(6)7/h2-10H,1H3,(H2,17,23,24)(H2,18,19,20,21,22);(H,6,7)
InChIKeyBBCGSRQWAGHARD-UHFFFAOYSA-N
XLogP2.95
TPSA160.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.43
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[6-(pyridin-4-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methyl-3-[[6-(pyridin-4-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 67324844) is 2-methyl-3-[[6-(pyridin-4-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methyl-3-[[6-(pyridin-4-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methyl-3-[[6-(pyridin-4-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid is Cc1c(Nc2cc(Nc3ccncc3)ncn2)cccc1S(N)(=O)=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methyl-3-[[6-(pyridin-4-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is BBCGSRQWAGHARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O2S.C2HF3O2/c1-11-13(3-2-4-14(11)25(17,23)24)22-16-9-15(19-10-20-16)21-12-5-7-18-8-6-12;3-2(4,5)1(6)7/h2-10H,1H3,(H2,17,23,24)(H2,18,19,20,21,22);(H,6,7).
What are the key properties of 2-methyl-3-[[6-(pyridin-4-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid?
2-methyl-3-[[6-(pyridin-4-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 470.43 g/mol, XLogP of 2.95, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[6-(pyridin-4-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67324844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).