N-(3-aminopropyl)-N-[[3-[5-fluoro-2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide

C24H28F2N4O2S — CID 58199919

IUPACN-(3-aminopropyl)-N-[[3-[5-fluoro-2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)N(CCCN)Cc1cccc(-c2nc(CCCc3cccc(F)c3)ncc2F)c1
InChIInChI=1S/C24H28F2N4O2S/c1-33(31,32)30(13-5-12-27)17-19-8-2-9-20(14-19)24-22(26)16-28-23(29-24)11-4-7-18-6-3-10-21(25)15-18/h2-3,6,8-10,14-16H,4-5,7,11-13,17,27H2,1H3
InChIKeyOMAXBDMIALGAAU-UHFFFAOYSA-N
MW474.58 g/mol
LogP3.71
Rot. Bonds11

About N-(3-aminopropyl)-N-[[3-[5-fluoro-2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide

N-(3-aminopropyl)-N-[[3-[5-fluoro-2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide (PubChem CID 58199919) has the molecular formula C24H28F2N4O2S and a molecular weight of 474.58 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[[3-[5-fluoro-2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[[3-[5-fluoro-2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide
PubChem CID58199919
Molecular FormulaC24H28F2N4O2S
Molecular Weight474.58 g/mol
Exact Mass474.19
IUPAC NameN-(3-aminopropyl)-N-[[3-[5-fluoro-2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)N(CCCN)Cc1cccc(-c2nc(CCCc3cccc(F)c3)ncc2F)c1
InChIInChI=1S/C24H28F2N4O2S/c1-33(31,32)30(13-5-12-27)17-19-8-2-9-20(14-19)24-22(26)16-28-23(29-24)11-4-7-18-6-3-10-21(25)15-18/h2-3,6,8-10,14-16H,4-5,7,11-13,17,27H2,1H3
InChIKeyOMAXBDMIALGAAU-UHFFFAOYSA-N
XLogP3.71
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-[5-fluoro-2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
CID 58199789
N-(3-aminopropyl)-N-[[3-[2-[2-(3-chlorophenyl)ethylamino]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide
CID 58603508
N-(3-aminopropyl)-N-[[3-[2-(3-pyridin-4-ylpropyl)pyrimidin-4-yl]phenyl]methyl]methanesulfonamide
CID 58199910
N-(3-aminopropyl)-N-[[3-[2-[3-(3-chlorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide
CID 58199884
N-(3-aminopropyl)-N-[[3-[2-[3-(4-hydroxy-3-nitrophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide
CID 58199607
5-fluoro-2-[3-(3-fluorophenyl)propyl]-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine
CID 58199905
N-(2-cyclopentylethyl)-N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide
CID 58199863
N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylmethanesulfonamide
CID 58199582
6-(3-fluorophenyl)hexan-1-amine
CID 95437731
4-amino-N-[(3-fluorophenyl)methyl]-N-methylbutanamide;hydrochloride
CID 119267070
2-cyclopentyl-N-ethyl-N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]ethanamine
CID 58199647
N-[2-[(4-chlorophenyl)methyl-methylsulfonylamino]ethyl]-2-(3-fluorophenyl)acetamide
CID 113067077

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[[3-[5-fluoro-2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-(3-aminopropyl)-N-[[3-[5-fluoro-2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide (CID 58199919) is N-(3-aminopropyl)-N-[[3-[5-fluoro-2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[[3-[5-fluoro-2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-(3-aminopropyl)-N-[[3-[5-fluoro-2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide is CS(=O)(=O)N(CCCN)Cc1cccc(-c2nc(CCCc3cccc(F)c3)ncc2F)c1.
What is the InChIKey of N-(3-aminopropyl)-N-[[3-[5-fluoro-2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide?
The InChIKey is OMAXBDMIALGAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N4O2S/c1-33(31,32)30(13-5-12-27)17-19-8-2-9-20(14-19)24-22(26)16-28-23(29-24)11-4-7-18-6-3-10-21(25)15-18/h2-3,6,8-10,14-16H,4-5,7,11-13,17,27H2,1H3.
What are the key properties of N-(3-aminopropyl)-N-[[3-[5-fluoro-2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide?
N-(3-aminopropyl)-N-[[3-[5-fluoro-2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide has a molecular weight of 474.58 g/mol, XLogP of 3.71, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[[3-[5-fluoro-2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 58199919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).