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

C30H25F3N4O3S — CID 171931720

IUPACbenzenesulfonic acid;2-cyclopropyl-5-methyl-6-quinolin-7-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
SMILESCc1c(Nc2cccc(C(F)(F)F)c2)nc(C2CC2)nc1-c1ccc2cccnc2c1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C24H19F3N4.C6H6O3S/c1-14-21(17-10-7-15-4-3-11-28-20(15)12-17)30-23(16-8-9-16)31-22(14)29-19-6-2-5-18(13-19)24(25,26)27;7-10(8,9)6-4-2-1-3-5-6/h2-7,10-13,16H,8-9H2,1H3,(H,29,30,31);1-5H,(H,7,8,9)
InChIKeySUJXJFOZIBHHFT-UHFFFAOYSA-N
MW578.62 g/mol
LogP7.57
Rot. Bonds5

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

benzenesulfonic acid;2-cyclopropyl-5-methyl-6-quinolin-7-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine (PubChem CID 171931720) has the molecular formula C30H25F3N4O3S and a molecular weight of 578.62 g/mol. Its IUPAC name is benzenesulfonic acid;2-cyclopropyl-5-methyl-6-quinolin-7-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound Namebenzenesulfonic acid;2-cyclopropyl-5-methyl-6-quinolin-7-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
PubChem CID171931720
Molecular FormulaC30H25F3N4O3S
Molecular Weight578.62 g/mol
Exact Mass578.16
IUPAC Namebenzenesulfonic acid;2-cyclopropyl-5-methyl-6-quinolin-7-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
SMILESCc1c(Nc2cccc(C(F)(F)F)c2)nc(C2CC2)nc1-c1ccc2cccnc2c1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C24H19F3N4.C6H6O3S/c1-14-21(17-10-7-15-4-3-11-28-20(15)12-17)30-23(16-8-9-16)31-22(14)29-19-6-2-5-18(13-19)24(25,26)27;7-10(8,9)6-4-2-1-3-5-6/h2-7,10-13,16H,8-9H2,1H3,(H,29,30,31);1-5H,(H,7,8,9)
InChIKeySUJXJFOZIBHHFT-UHFFFAOYSA-N
XLogP7.57
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.62
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine?
The IUPAC name of benzenesulfonic acid;2-cyclopropyl-5-methyl-6-quinolin-7-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine (CID 171931720) is benzenesulfonic acid;2-cyclopropyl-5-methyl-6-quinolin-7-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine.
What is the SMILES notation for benzenesulfonic acid;2-cyclopropyl-5-methyl-6-quinolin-7-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine?
The canonical SMILES for benzenesulfonic acid;2-cyclopropyl-5-methyl-6-quinolin-7-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine is Cc1c(Nc2cccc(C(F)(F)F)c2)nc(C2CC2)nc1-c1ccc2cccnc2c1.O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;2-cyclopropyl-5-methyl-6-quinolin-7-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine?
The InChIKey is SUJXJFOZIBHHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4.C6H6O3S/c1-14-21(17-10-7-15-4-3-11-28-20(15)12-17)30-23(16-8-9-16)31-22(14)29-19-6-2-5-18(13-19)24(25,26)27;7-10(8,9)6-4-2-1-3-5-6/h2-7,10-13,16H,8-9H2,1H3,(H,29,30,31);1-5H,(H,7,8,9).
What are the key properties of benzenesulfonic acid;2-cyclopropyl-5-methyl-6-quinolin-7-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine?
benzenesulfonic acid;2-cyclopropyl-5-methyl-6-quinolin-7-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine has a molecular weight of 578.62 g/mol, XLogP of 7.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;2-cyclopropyl-5-methyl-6-quinolin-7-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 171931720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).