N-[3-[3-[8-(2-hydroxyethylsulfonyl)-1,7-dimethyl-2,6-dioxopurin-3-yl]prop-1-ynyl]phenyl]prop-2-enamide

C21H21N5O6S — CID 146283065

IUPACN-[3-[3-[8-(2-hydroxyethylsulfonyl)-1,7-dimethyl-2,6-dioxopurin-3-yl]prop-1-ynyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(C#CCn2c(=O)n(C)c(=O)c3c2nc(S(=O)(=O)CCO)n3C)c1
InChIInChI=1S/C21H21N5O6S/c1-4-16(28)22-15-9-5-7-14(13-15)8-6-10-26-18-17(19(29)25(3)21(26)30)24(2)20(23-18)33(31,32)12-11-27/h4-5,7,9,13,27H,1,10-12H2,2-3H3,(H,22,28)
InChIKeyIHEDLNSGLPENFB-UHFFFAOYSA-N
MW471.50 g/mol
LogP-0.62
Rot. Bonds6

About N-[3-[3-[8-(2-hydroxyethylsulfonyl)-1,7-dimethyl-2,6-dioxopurin-3-yl]prop-1-ynyl]phenyl]prop-2-enamide

N-[3-[3-[8-(2-hydroxyethylsulfonyl)-1,7-dimethyl-2,6-dioxopurin-3-yl]prop-1-ynyl]phenyl]prop-2-enamide (PubChem CID 146283065) has the molecular formula C21H21N5O6S and a molecular weight of 471.50 g/mol. Its IUPAC name is N-[3-[3-[8-(2-hydroxyethylsulfonyl)-1,7-dimethyl-2,6-dioxopurin-3-yl]prop-1-ynyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[3-[8-(2-hydroxyethylsulfonyl)-1,7-dimethyl-2,6-dioxopurin-3-yl]prop-1-ynyl]phenyl]prop-2-enamide
PubChem CID146283065
Molecular FormulaC21H21N5O6S
Molecular Weight471.50 g/mol
Exact Mass471.12
IUPAC NameN-[3-[3-[8-(2-hydroxyethylsulfonyl)-1,7-dimethyl-2,6-dioxopurin-3-yl]prop-1-ynyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(C#CCn2c(=O)n(C)c(=O)c3c2nc(S(=O)(=O)CCO)n3C)c1
InChIInChI=1S/C21H21N5O6S/c1-4-16(28)22-15-9-5-7-14(13-15)8-6-10-26-18-17(19(29)25(3)21(26)30)24(2)20(23-18)33(31,32)12-11-27/h4-5,7,9,13,27H,1,10-12H2,2-3H3,(H,22,28)
InChIKeyIHEDLNSGLPENFB-UHFFFAOYSA-N
XLogP-0.62
TPSA145.29 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

8-(2-hydroxyethylsulfonyl)-3-[3-(3-hydroxyphenyl)prop-2-ynyl]-1,7-dimethylpurine-2,6-dione
CID 146283118
N-[3-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]phenyl]acetamide
CID 146283134
3-[3-(3-hydroxyphenyl)prop-2-ynyl]-1,7-dimethyl-2,6-dioxopurine-8-sulfonamide
CID 146283110
3-[3-[3-[2-(dimethylamino)ethylamino]phenyl]prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione;1,7-dimethyl-8-methylsulfonyl-3-prop-2-ynylpurine-2,6-dione;N-(3-iodophenyl)-N',N'-dimethylethane-1,2-diamine
CID 161297640
N-[3-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-5-[(2-methoxyacetyl)amino]phenyl]cyclopropanecarboxamide
CID 146282966
3-[3-(2,3-dihydro-1H-indol-6-yl)prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione
CID 146283050
N-[4-[3-(3-hydroxyphenyl)prop-2-ynylamino]-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]prop-2-enamide
CID 174324078
N-(3-propan-2-ylphenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide
CID 50820818
8-(cyclopropylmethylsulfonyl)-1,7-dimethyl-3-(pyridin-3-ylmethyl)purine-2,6-dione
CID 146283013
N-[3-(cyclopropanecarbonylamino)-5-[3-(7-methyl-1,1,6,8-tetraoxo-3,4-dihydro-2H-purino[7,8-e][1,2,5]thiadiazin-9-yl)prop-1-ynyl]phenyl]cyclopropanecarboxamide
CID 146283159
N-[4-chloro-1-methyl-2,6-dioxo-3-[3-(2-oxo-1H-pyrimidin-5-yl)prop-2-ynyl]pyrimidin-5-yl]prop-2-enamide
CID 174324092
N-[3-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]phenyl]prop-2-enamide
CID 101043726

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[8-(2-hydroxyethylsulfonyl)-1,7-dimethyl-2,6-dioxopurin-3-yl]prop-1-ynyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[3-[8-(2-hydroxyethylsulfonyl)-1,7-dimethyl-2,6-dioxopurin-3-yl]prop-1-ynyl]phenyl]prop-2-enamide (CID 146283065) is N-[3-[3-[8-(2-hydroxyethylsulfonyl)-1,7-dimethyl-2,6-dioxopurin-3-yl]prop-1-ynyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[3-[8-(2-hydroxyethylsulfonyl)-1,7-dimethyl-2,6-dioxopurin-3-yl]prop-1-ynyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[3-[8-(2-hydroxyethylsulfonyl)-1,7-dimethyl-2,6-dioxopurin-3-yl]prop-1-ynyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(C#CCn2c(=O)n(C)c(=O)c3c2nc(S(=O)(=O)CCO)n3C)c1.
What is the InChIKey of N-[3-[3-[8-(2-hydroxyethylsulfonyl)-1,7-dimethyl-2,6-dioxopurin-3-yl]prop-1-ynyl]phenyl]prop-2-enamide?
The InChIKey is IHEDLNSGLPENFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O6S/c1-4-16(28)22-15-9-5-7-14(13-15)8-6-10-26-18-17(19(29)25(3)21(26)30)24(2)20(23-18)33(31,32)12-11-27/h4-5,7,9,13,27H,1,10-12H2,2-3H3,(H,22,28).
What are the key properties of N-[3-[3-[8-(2-hydroxyethylsulfonyl)-1,7-dimethyl-2,6-dioxopurin-3-yl]prop-1-ynyl]phenyl]prop-2-enamide?
N-[3-[3-[8-(2-hydroxyethylsulfonyl)-1,7-dimethyl-2,6-dioxopurin-3-yl]prop-1-ynyl]phenyl]prop-2-enamide has a molecular weight of 471.50 g/mol, XLogP of -0.62, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[8-(2-hydroxyethylsulfonyl)-1,7-dimethyl-2,6-dioxopurin-3-yl]prop-1-ynyl]phenyl]prop-2-enamide is sourced from PubChem (CID 146283065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).