methyl 2-[3-[1-methylsulfonyl-2-(4-pyrimidin-5-ylphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate

C26H25N3O4S — CID 57000783

IUPACmethyl 2-[3-[1-methylsulfonyl-2-(4-pyrimidin-5-ylphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate
SMILESCOC(=O)Cc1cccc(C(Cc2ccc(-c3cncnc3)cc2)(c2ccc[nH]2)S(C)(=O)=O)c1
InChIInChI=1S/C26H25N3O4S/c1-33-25(30)14-20-5-3-6-23(13-20)26(34(2,31)32,24-7-4-12-29-24)15-19-8-10-21(11-9-19)22-16-27-18-28-17-22/h3-13,16-18,29H,14-15H2,1-2H3
InChIKeyYOJNLQPDSKLGKB-UHFFFAOYSA-N
MW475.57 g/mol
LogP3.72
Rot. Bonds8

About methyl 2-[3-[1-methylsulfonyl-2-(4-pyrimidin-5-ylphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate

methyl 2-[3-[1-methylsulfonyl-2-(4-pyrimidin-5-ylphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate (PubChem CID 57000783) has the molecular formula C26H25N3O4S and a molecular weight of 475.57 g/mol. Its IUPAC name is methyl 2-[3-[1-methylsulfonyl-2-(4-pyrimidin-5-ylphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[1-methylsulfonyl-2-(4-pyrimidin-5-ylphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate
PubChem CID57000783
Molecular FormulaC26H25N3O4S
Molecular Weight475.57 g/mol
Exact Mass475.16
IUPAC Namemethyl 2-[3-[1-methylsulfonyl-2-(4-pyrimidin-5-ylphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate
SMILESCOC(=O)Cc1cccc(C(Cc2ccc(-c3cncnc3)cc2)(c2ccc[nH]2)S(C)(=O)=O)c1
InChIInChI=1S/C26H25N3O4S/c1-33-25(30)14-20-5-3-6-23(13-20)26(34(2,31)32,24-7-4-12-29-24)15-19-8-10-21(11-9-19)22-16-27-18-28-17-22/h3-13,16-18,29H,14-15H2,1-2H3
InChIKeyYOJNLQPDSKLGKB-UHFFFAOYSA-N
XLogP3.72
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[4-[[5-ethylsulfonyl-2-[2-(1H-indol-5-yl)ethynyl]pyrimidin-4-yl]amino]-2-fluorophenyl]acetate
CID 176913319
methyl 2-[4-[[5-ethylsulfonyl-2-(1H-indol-5-yl)pyrimidin-4-yl]amino]-2-fluorophenyl]acetate
CID 176913356
Methyl 2-[3-[[methylsulfonyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]acetate
CID 53932342
Methyl 2-[3-[[methylsulfonyl-[(4-pyrimidin-2-ylphenyl)methyl]amino]methyl]phenyl]acetate
CID 53977067
methyl 2-[3-[2-(4-pyrimidin-2-ylphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate
CID 56988807
methyl 2-[3-[2-(4-benzylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate
CID 57008480
2-[3-[2-(4-ethylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid
CID 57015894
ethyl 2-[3-[2-(4-tert-butylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate
CID 57036964
methyl 2-[2-[4-(4-butylphenyl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)butyl]phenyl]acetate
CID 57063852
methyl 2-[3-[2-(4-ethylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate
CID 57106718
2-[3-[1-methylsulfonyl-2-(4-pyrazin-2-ylphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid
CID 57107495
methyl 2-[3-[1-methylsulfonyl-2-(4-pentylphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate
CID 57109890

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[1-methylsulfonyl-2-(4-pyrimidin-5-ylphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate?
The IUPAC name of methyl 2-[3-[1-methylsulfonyl-2-(4-pyrimidin-5-ylphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate (CID 57000783) is methyl 2-[3-[1-methylsulfonyl-2-(4-pyrimidin-5-ylphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[1-methylsulfonyl-2-(4-pyrimidin-5-ylphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[1-methylsulfonyl-2-(4-pyrimidin-5-ylphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate is COC(=O)Cc1cccc(C(Cc2ccc(-c3cncnc3)cc2)(c2ccc[nH]2)S(C)(=O)=O)c1.
What is the InChIKey of methyl 2-[3-[1-methylsulfonyl-2-(4-pyrimidin-5-ylphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate?
The InChIKey is YOJNLQPDSKLGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4S/c1-33-25(30)14-20-5-3-6-23(13-20)26(34(2,31)32,24-7-4-12-29-24)15-19-8-10-21(11-9-19)22-16-27-18-28-17-22/h3-13,16-18,29H,14-15H2,1-2H3.
What are the key properties of methyl 2-[3-[1-methylsulfonyl-2-(4-pyrimidin-5-ylphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate?
methyl 2-[3-[1-methylsulfonyl-2-(4-pyrimidin-5-ylphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate has a molecular weight of 475.57 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[1-methylsulfonyl-2-(4-pyrimidin-5-ylphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate is sourced from PubChem (CID 57000783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).