benzenesulfonic acid;6-(3-fluoroquinolin-7-yl)-5-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine

C26H19F4N5O3S — CID 11497729

IUPACbenzenesulfonic acid;6-(3-fluoroquinolin-7-yl)-5-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
SMILESCc1c(Nc2ccc(C(F)(F)F)cn2)ncnc1-c1ccc2cc(F)cnc2c1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C20H13F4N5.C6H6O3S/c1-11-18(13-3-2-12-6-15(21)9-25-16(12)7-13)27-10-28-19(11)29-17-5-4-14(8-26-17)20(22,23)24;7-10(8,9)6-4-2-1-3-5-6/h2-10H,1H3,(H,26,27,28,29);1-5H,(H,7,8,9)
InChIKeyBSYWHDFSOOMYOU-UHFFFAOYSA-N
MW557.53 g/mol
LogP6.23
Rot. Bonds4

About benzenesulfonic acid;6-(3-fluoroquinolin-7-yl)-5-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine

benzenesulfonic acid;6-(3-fluoroquinolin-7-yl)-5-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine (PubChem CID 11497729) has the molecular formula C26H19F4N5O3S and a molecular weight of 557.53 g/mol. Its IUPAC name is benzenesulfonic acid;6-(3-fluoroquinolin-7-yl)-5-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine.

Molecular Properties

Compound Namebenzenesulfonic acid;6-(3-fluoroquinolin-7-yl)-5-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
PubChem CID11497729
Molecular FormulaC26H19F4N5O3S
Molecular Weight557.53 g/mol
Exact Mass557.11
IUPAC Namebenzenesulfonic acid;6-(3-fluoroquinolin-7-yl)-5-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
SMILESCc1c(Nc2ccc(C(F)(F)F)cn2)ncnc1-c1ccc2cc(F)cnc2c1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C20H13F4N5.C6H6O3S/c1-11-18(13-3-2-12-6-15(21)9-25-16(12)7-13)27-10-28-19(11)29-17-5-4-14(8-26-17)20(22,23)24;7-10(8,9)6-4-2-1-3-5-6/h2-10H,1H3,(H,26,27,28,29);1-5H,(H,7,8,9)
InChIKeyBSYWHDFSOOMYOU-UHFFFAOYSA-N
XLogP6.23
TPSA117.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.53
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze benzenesulfonic acid;6-(3-fluoroquinolin-7-yl)-5-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine with MolForge

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Launch Full Analysis

Related Compounds

benzenesulfonic acid;7-[5-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1H-quinolin-4-one
CID 11613739
benzenesulfonic acid;5-methyl-6-(1,8-naphthyridin-2-yl)-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
CID 11620841
benzenesulfonic acid;6-(8-ethylquinolin-7-yl)-5-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
CID 11570451
6-quinolin-7-yl-4-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,5-diamine
CID 11280496
5-methyl-6-quinolin-7-yl-N-[6-(trifluoromethyl)pyridazin-3-yl]pyrimidin-4-amine
CID 11699501
5-methyl-6-(8-methylquinolin-7-yl)-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
CID 11395317
5-methyl-6-quinolin-7-yl-2-(2,2,2-trifluoroethoxy)-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;7-[5-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1H-quinolin-4-one
CID 87929952
benzenesulfonic acid;2-cyclopropyl-5-methyl-6-quinolin-7-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 171931720
benzenesulfonic acid;2-methylsulfanyl-6-quinolin-7-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 11577772
benzenesulfonic acid;6-quinolin-7-yl-2-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 11592395
6-N-(3-ethylsulfonylphenyl)-4-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,6-diamine
CID 159988066
6-(6-fluoroquinolin-7-yl)-5-methyl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 11353447

Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;6-(3-fluoroquinolin-7-yl)-5-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine?
The IUPAC name of benzenesulfonic acid;6-(3-fluoroquinolin-7-yl)-5-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine (CID 11497729) is benzenesulfonic acid;6-(3-fluoroquinolin-7-yl)-5-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine.
What is the SMILES notation for benzenesulfonic acid;6-(3-fluoroquinolin-7-yl)-5-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine?
The canonical SMILES for benzenesulfonic acid;6-(3-fluoroquinolin-7-yl)-5-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine is Cc1c(Nc2ccc(C(F)(F)F)cn2)ncnc1-c1ccc2cc(F)cnc2c1.O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;6-(3-fluoroquinolin-7-yl)-5-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine?
The InChIKey is BSYWHDFSOOMYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F4N5.C6H6O3S/c1-11-18(13-3-2-12-6-15(21)9-25-16(12)7-13)27-10-28-19(11)29-17-5-4-14(8-26-17)20(22,23)24;7-10(8,9)6-4-2-1-3-5-6/h2-10H,1H3,(H,26,27,28,29);1-5H,(H,7,8,9).
What are the key properties of benzenesulfonic acid;6-(3-fluoroquinolin-7-yl)-5-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine?
benzenesulfonic acid;6-(3-fluoroquinolin-7-yl)-5-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine has a molecular weight of 557.53 g/mol, XLogP of 6.23, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;6-(3-fluoroquinolin-7-yl)-5-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine is sourced from PubChem (CID 11497729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).