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

C55H44F6N10O6S2 — CID 173196683

IUPACbenzenesulfonic acid;2-cyclopropyl-5-methyl-6-quinolin-7-yl-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;5-methyl-6-quinolin-7-yl-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
SMILESCc1c(Nc2ccc(C(F)(F)F)cn2)nc(C2CC2)nc1-c1ccc2cccnc2c1.Cc1c(Nc2ccc(C(F)(F)F)cn2)ncnc1-c1ccc2cccnc2c1.O=S(=O)(O)c1ccccc1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C23H18F3N5.C20H14F3N5.2C6H6O3S/c1-13-20(16-7-4-14-3-2-10-27-18(14)11-16)30-22(15-5-6-15)31-21(13)29-19-9-8-17(12-28-19)23(24,25)26;1-12-18(14-5-4-13-3-2-8-24-16(13)9-14)26-11-27-19(12)28-17-7-6-15(10-25-17)20(21,22)23;2*7-10(8,9)6-4-2-1-3-5-6/h2-4,7-12,15H,5-6H2,1H3,(H,28,29,30,31);2-11H,1H3,(H,25,26,27,28);2*1-5H,(H,7,8,9)
InChIKeyWQGIORFGUQWZQI-UHFFFAOYSA-N
MW1119.14 g/mol
LogP13.06
Rot. Bonds9

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

benzenesulfonic acid;2-cyclopropyl-5-methyl-6-quinolin-7-yl-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;5-methyl-6-quinolin-7-yl-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine (PubChem CID 173196683) has the molecular formula C55H44F6N10O6S2 and a molecular weight of 1119.14 g/mol. Its IUPAC name is benzenesulfonic acid;2-cyclopropyl-5-methyl-6-quinolin-7-yl-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;5-methyl-6-quinolin-7-yl-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine.

Molecular Properties

Compound Namebenzenesulfonic acid;2-cyclopropyl-5-methyl-6-quinolin-7-yl-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;5-methyl-6-quinolin-7-yl-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
PubChem CID173196683
Molecular FormulaC55H44F6N10O6S2
Molecular Weight1119.14 g/mol
Exact Mass1118.28
IUPAC Namebenzenesulfonic acid;2-cyclopropyl-5-methyl-6-quinolin-7-yl-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;5-methyl-6-quinolin-7-yl-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
SMILESCc1c(Nc2ccc(C(F)(F)F)cn2)nc(C2CC2)nc1-c1ccc2cccnc2c1.Cc1c(Nc2ccc(C(F)(F)F)cn2)ncnc1-c1ccc2cccnc2c1.O=S(=O)(O)c1ccccc1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C23H18F3N5.C20H14F3N5.2C6H6O3S/c1-13-20(16-7-4-14-3-2-10-27-18(14)11-16)30-22(15-5-6-15)31-21(13)29-19-9-8-17(12-28-19)23(24,25)26;1-12-18(14-5-4-13-3-2-8-24-16(13)9-14)26-11-27-19(12)28-17-7-6-15(10-25-17)20(21,22)23;2*7-10(8,9)6-4-2-1-3-5-6/h2-4,7-12,15H,5-6H2,1H3,(H,28,29,30,31);2-11H,1H3,(H,25,26,27,28);2*1-5H,(H,7,8,9)
InChIKeyWQGIORFGUQWZQI-UHFFFAOYSA-N
XLogP13.06
TPSA235.92 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001119.14
LogP ≤ 513.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;2-cyclopropyl-5-methyl-6-quinolin-7-yl-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;5-methyl-6-quinolin-7-yl-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine?
The IUPAC name of benzenesulfonic acid;2-cyclopropyl-5-methyl-6-quinolin-7-yl-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;5-methyl-6-quinolin-7-yl-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine (CID 173196683) is benzenesulfonic acid;2-cyclopropyl-5-methyl-6-quinolin-7-yl-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;5-methyl-6-quinolin-7-yl-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine.
What is the SMILES notation for benzenesulfonic acid;2-cyclopropyl-5-methyl-6-quinolin-7-yl-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;5-methyl-6-quinolin-7-yl-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine?
The canonical SMILES for benzenesulfonic acid;2-cyclopropyl-5-methyl-6-quinolin-7-yl-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;5-methyl-6-quinolin-7-yl-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine is Cc1c(Nc2ccc(C(F)(F)F)cn2)nc(C2CC2)nc1-c1ccc2cccnc2c1.Cc1c(Nc2ccc(C(F)(F)F)cn2)ncnc1-c1ccc2cccnc2c1.O=S(=O)(O)c1ccccc1.O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;2-cyclopropyl-5-methyl-6-quinolin-7-yl-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;5-methyl-6-quinolin-7-yl-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine?
The InChIKey is WQGIORFGUQWZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5.C20H14F3N5.2C6H6O3S/c1-13-20(16-7-4-14-3-2-10-27-18(14)11-16)30-22(15-5-6-15)31-21(13)29-19-9-8-17(12-28-19)23(24,25)26;1-12-18(14-5-4-13-3-2-8-24-16(13)9-14)26-11-27-19(12)28-17-7-6-15(10-25-17)20(21,22)23;2*7-10(8,9)6-4-2-1-3-5-6/h2-4,7-12,15H,5-6H2,1H3,(H,28,29,30,31);2-11H,1H3,(H,25,26,27,28);2*1-5H,(H,7,8,9).
What are the key properties of benzenesulfonic acid;2-cyclopropyl-5-methyl-6-quinolin-7-yl-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;5-methyl-6-quinolin-7-yl-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine?
benzenesulfonic acid;2-cyclopropyl-5-methyl-6-quinolin-7-yl-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;5-methyl-6-quinolin-7-yl-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine has a molecular weight of 1119.14 g/mol, XLogP of 13.06, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;2-cyclopropyl-5-methyl-6-quinolin-7-yl-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;5-methyl-6-quinolin-7-yl-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine is sourced from PubChem (CID 173196683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).