[4-[[4-[[(5-chloropyrimidin-2-yl)amino]methyl]-6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]oxy]phenyl]methanesulfonamide

C25H25ClN6O4S — CID 134586866

IUPAC[4-[[4-[[(5-chloropyrimidin-2-yl)amino]methyl]-6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]oxy]phenyl]methanesulfonamide
SMILESCOc1ccc(CNc2cc(CNc3ncc(Cl)cn3)cc(Oc3ccc(CS(N)(=O)=O)cc3)n2)cc1
InChIInChI=1S/C25H25ClN6O4S/c1-35-21-6-2-17(3-7-21)12-28-23-10-19(13-29-25-30-14-20(26)15-31-25)11-24(32-23)36-22-8-4-18(5-9-22)16-37(27,33)34/h2-11,14-15H,12-13,16H2,1H3,(H,28,32)(H2,27,33,34)(H,29,30,31)
InChIKeyWLUYPIKNDJZMDA-UHFFFAOYSA-N
MW541.03 g/mol
LogP4.34
Rot. Bonds11

About [4-[[4-[[(5-chloropyrimidin-2-yl)amino]methyl]-6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]oxy]phenyl]methanesulfonamide

[4-[[4-[[(5-chloropyrimidin-2-yl)amino]methyl]-6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]oxy]phenyl]methanesulfonamide (PubChem CID 134586866) has the molecular formula C25H25ClN6O4S and a molecular weight of 541.03 g/mol. Its IUPAC name is [4-[[4-[[(5-chloropyrimidin-2-yl)amino]methyl]-6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]oxy]phenyl]methanesulfonamide.

Molecular Properties

Compound Name[4-[[4-[[(5-chloropyrimidin-2-yl)amino]methyl]-6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]oxy]phenyl]methanesulfonamide
PubChem CID134586866
Molecular FormulaC25H25ClN6O4S
Molecular Weight541.03 g/mol
Exact Mass540.13
IUPAC Name[4-[[4-[[(5-chloropyrimidin-2-yl)amino]methyl]-6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]oxy]phenyl]methanesulfonamide
SMILESCOc1ccc(CNc2cc(CNc3ncc(Cl)cn3)cc(Oc3ccc(CS(N)(=O)=O)cc3)n2)cc1
InChIInChI=1S/C25H25ClN6O4S/c1-35-21-6-2-17(3-7-21)12-28-23-10-19(13-29-25-30-14-20(26)15-31-25)11-24(32-23)36-22-8-4-18(5-9-22)16-37(27,33)34/h2-11,14-15H,12-13,16H2,1H3,(H,28,32)(H2,27,33,34)(H,29,30,31)
InChIKeyWLUYPIKNDJZMDA-UHFFFAOYSA-N
XLogP4.34
TPSA141.35 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.03
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [4-[[4-[[(5-chloropyrimidin-2-yl)amino]methyl]-6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]oxy]phenyl]methanesulfonamide with MolForge

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Related Compounds

5-ethyl-2-[[2-[(4-methoxyphenyl)methylamino]-6-[4-[2-(sulfamoylamino)ethyl]phenoxy]-4-pyridinyl]methylamino]pyrimidine
CID 134586957
[4-[[6-amino-4-[[(5-ethylpyrimidin-2-yl)amino]methyl]-2-pyridinyl]oxy]phenyl]methanesulfonamide;hydrochloride
CID 134586846
1-[4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-methoxypyrimidin-4-yl]oxyphenyl]-N-methylmethanesulfonamide
CID 134586844
5-iodo-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine
CID 115620538
tert-butyl N-[2-[4-[[4-(aminomethyl)-6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]oxy]phenyl]ethyl]carbamate
CID 134598585
2-[[2-amino-6-[4-[2-(sulfamoylamino)ethyl]phenoxy]-4-pyridinyl]methylamino]-5-ethylpyrimidine
CID 134586891
5-iodo-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine;(4-methoxyphenyl)methanamine
CID 138683371
[4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-methylpyrimidin-4-yl]oxyphenyl]methanethiol
CID 144849089
2-bromo-5-chloro-N-[(4-methoxyphenyl)methyl]pyridin-3-amine
CID 58268233
3,5-dichloro-N-[(4-methoxyphenyl)methyl]pyridin-2-amine
CID 29285859
5-chloro-N-[(4-methoxyphenyl)methyl]pyridazin-3-amine
CID 134419132
6-chloro-2-iodo-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine
CID 118937016

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[[(5-chloropyrimidin-2-yl)amino]methyl]-6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]oxy]phenyl]methanesulfonamide?
The IUPAC name of [4-[[4-[[(5-chloropyrimidin-2-yl)amino]methyl]-6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]oxy]phenyl]methanesulfonamide (CID 134586866) is [4-[[4-[[(5-chloropyrimidin-2-yl)amino]methyl]-6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]oxy]phenyl]methanesulfonamide.
What is the SMILES notation for [4-[[4-[[(5-chloropyrimidin-2-yl)amino]methyl]-6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]oxy]phenyl]methanesulfonamide?
The canonical SMILES for [4-[[4-[[(5-chloropyrimidin-2-yl)amino]methyl]-6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]oxy]phenyl]methanesulfonamide is COc1ccc(CNc2cc(CNc3ncc(Cl)cn3)cc(Oc3ccc(CS(N)(=O)=O)cc3)n2)cc1.
What is the InChIKey of [4-[[4-[[(5-chloropyrimidin-2-yl)amino]methyl]-6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]oxy]phenyl]methanesulfonamide?
The InChIKey is WLUYPIKNDJZMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O4S/c1-35-21-6-2-17(3-7-21)12-28-23-10-19(13-29-25-30-14-20(26)15-31-25)11-24(32-23)36-22-8-4-18(5-9-22)16-37(27,33)34/h2-11,14-15H,12-13,16H2,1H3,(H,28,32)(H2,27,33,34)(H,29,30,31).
What are the key properties of [4-[[4-[[(5-chloropyrimidin-2-yl)amino]methyl]-6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]oxy]phenyl]methanesulfonamide?
[4-[[4-[[(5-chloropyrimidin-2-yl)amino]methyl]-6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]oxy]phenyl]methanesulfonamide has a molecular weight of 541.03 g/mol, XLogP of 4.34, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[[(5-chloropyrimidin-2-yl)amino]methyl]-6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]oxy]phenyl]methanesulfonamide is sourced from PubChem (CID 134586866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).