N-(3-aminopropyl)-N-[[3-[2-(3-pyridin-4-ylpropyl)pyrimidin-4-yl]phenyl]methyl]methanesulfonamide

C23H29N5O2S — CID 58199910

IUPACN-(3-aminopropyl)-N-[[3-[2-(3-pyridin-4-ylpropyl)pyrimidin-4-yl]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)N(CCCN)Cc1cccc(-c2ccnc(CCCc3ccncc3)n2)c1
InChIInChI=1S/C23H29N5O2S/c1-31(29,30)28(16-4-12-24)18-20-6-2-7-21(17-20)22-11-15-26-23(27-22)8-3-5-19-9-13-25-14-10-19/h2,6-7,9-11,13-15,17H,3-5,8,12,16,18,24H2,1H3
InChIKeyBRHNQXLASHAYON-UHFFFAOYSA-N
MW439.59 g/mol
LogP2.82
Rot. Bonds11

About N-(3-aminopropyl)-N-[[3-[2-(3-pyridin-4-ylpropyl)pyrimidin-4-yl]phenyl]methyl]methanesulfonamide

N-(3-aminopropyl)-N-[[3-[2-(3-pyridin-4-ylpropyl)pyrimidin-4-yl]phenyl]methyl]methanesulfonamide (PubChem CID 58199910) has the molecular formula C23H29N5O2S and a molecular weight of 439.59 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[[3-[2-(3-pyridin-4-ylpropyl)pyrimidin-4-yl]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[[3-[2-(3-pyridin-4-ylpropyl)pyrimidin-4-yl]phenyl]methyl]methanesulfonamide
PubChem CID58199910
Molecular FormulaC23H29N5O2S
Molecular Weight439.59 g/mol
Exact Mass439.20
IUPAC NameN-(3-aminopropyl)-N-[[3-[2-(3-pyridin-4-ylpropyl)pyrimidin-4-yl]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)N(CCCN)Cc1cccc(-c2ccnc(CCCc3ccncc3)n2)c1
InChIInChI=1S/C23H29N5O2S/c1-31(29,30)28(16-4-12-24)18-20-6-2-7-21(17-20)22-11-15-26-23(27-22)8-3-5-19-9-13-25-14-10-19/h2,6-7,9-11,13-15,17H,3-5,8,12,16,18,24H2,1H3
InChIKeyBRHNQXLASHAYON-UHFFFAOYSA-N
XLogP2.82
TPSA102.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylmethanesulfonamide
CID 58199582
N-(2-cyclopentylethyl)-N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide
CID 58199863
N-(3-aminopropyl)-N-[[3-[5-fluoro-2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide
CID 58199919
N-(3-aminopropyl)-N-[1-[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]ethyl]methanesulfonamide
CID 58199590
N-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-(piperidin-4-ylmethyl)methanesulfonamide
CID 58199931
N-(3-aminopropyl)-N-[[3-[2-[3-(6-fluoro-1H-indol-3-yl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;N-(3-aminopropyl)-N-[[3-[2-[3-(4-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;N-(3-aminopropyl)-N-[[3-[2-[3-(4-hydroxy-3,5-dimethoxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;N-(3-aminopropyl)-N-[[3-[2-[(3S)-3-hydroxy-3-(3-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;N-(3-aminopropyl)-N-[[3-[2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;N-(3-aminopropyl)-N-[[3-[2-[3-(4-hydroxy-3-methoxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;N-(3-aminopropyl)-N-[[3-[2-[3-(1H-indol-3-yl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;N-(3-aminopropyl)-N-[[3-[2-(3-phenylpropyl)pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;N-(3-aminopropyl)-N-[[3-[2-(3-pyridin-4-ylpropyl)pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;tert-butyl 5-[[3-[2-[3-(4-hydroxy-3-methoxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]pentanoate
CID 158669498
N-(3-aminopropyl)-N-[[3-[2-[2-(3-chlorophenyl)ethylamino]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide
CID 58603508
4-[3-[4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]-2-fluorophenol
CID 58199803
3-[3-[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199726
5-bromo-N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-ylpyridine-3-carboxamide
CID 58199546

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[[3-[2-(3-pyridin-4-ylpropyl)pyrimidin-4-yl]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-(3-aminopropyl)-N-[[3-[2-(3-pyridin-4-ylpropyl)pyrimidin-4-yl]phenyl]methyl]methanesulfonamide (CID 58199910) is N-(3-aminopropyl)-N-[[3-[2-(3-pyridin-4-ylpropyl)pyrimidin-4-yl]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[[3-[2-(3-pyridin-4-ylpropyl)pyrimidin-4-yl]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-(3-aminopropyl)-N-[[3-[2-(3-pyridin-4-ylpropyl)pyrimidin-4-yl]phenyl]methyl]methanesulfonamide is CS(=O)(=O)N(CCCN)Cc1cccc(-c2ccnc(CCCc3ccncc3)n2)c1.
What is the InChIKey of N-(3-aminopropyl)-N-[[3-[2-(3-pyridin-4-ylpropyl)pyrimidin-4-yl]phenyl]methyl]methanesulfonamide?
The InChIKey is BRHNQXLASHAYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2S/c1-31(29,30)28(16-4-12-24)18-20-6-2-7-21(17-20)22-11-15-26-23(27-22)8-3-5-19-9-13-25-14-10-19/h2,6-7,9-11,13-15,17H,3-5,8,12,16,18,24H2,1H3.
What are the key properties of N-(3-aminopropyl)-N-[[3-[2-(3-pyridin-4-ylpropyl)pyrimidin-4-yl]phenyl]methyl]methanesulfonamide?
N-(3-aminopropyl)-N-[[3-[2-(3-pyridin-4-ylpropyl)pyrimidin-4-yl]phenyl]methyl]methanesulfonamide has a molecular weight of 439.59 g/mol, XLogP of 2.82, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[[3-[2-(3-pyridin-4-ylpropyl)pyrimidin-4-yl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 58199910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).