N-[4-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-6-(trifluoromethyl)-2-pyridinyl]cyclopropanecarboxamide

C21H19F3N6O5S — CID 146283028

IUPACN-[4-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-6-(trifluoromethyl)-2-pyridinyl]cyclopropanecarboxamide
SMILESCn1c(=O)c2c(nc(S(C)(=O)=O)n2C)n(CC#Cc2cc(NC(=O)C3CC3)nc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C21H19F3N6O5S/c1-28-15-16(27-19(28)36(3,34)35)30(20(33)29(2)18(15)32)8-4-5-11-9-13(21(22,23)24)25-14(10-11)26-17(31)12-6-7-12/h9-10,12H,6-8H2,1-3H3,(H,25,26,31)
InChIKeyLNDWSNVQEGDRAP-UHFFFAOYSA-N
MW524.48 g/mol
LogP0.65
Rot. Bonds4

About N-[4-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-6-(trifluoromethyl)-2-pyridinyl]cyclopropanecarboxamide

N-[4-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-6-(trifluoromethyl)-2-pyridinyl]cyclopropanecarboxamide (PubChem CID 146283028) has the molecular formula C21H19F3N6O5S and a molecular weight of 524.48 g/mol. Its IUPAC name is N-[4-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-6-(trifluoromethyl)-2-pyridinyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-6-(trifluoromethyl)-2-pyridinyl]cyclopropanecarboxamide
PubChem CID146283028
Molecular FormulaC21H19F3N6O5S
Molecular Weight524.48 g/mol
Exact Mass524.11
IUPAC NameN-[4-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-6-(trifluoromethyl)-2-pyridinyl]cyclopropanecarboxamide
SMILESCn1c(=O)c2c(nc(S(C)(=O)=O)n2C)n(CC#Cc2cc(NC(=O)C3CC3)nc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C21H19F3N6O5S/c1-28-15-16(27-19(28)36(3,34)35)30(20(33)29(2)18(15)32)8-4-5-11-9-13(21(22,23)24)25-14(10-11)26-17(31)12-6-7-12/h9-10,12H,6-8H2,1-3H3,(H,25,26,31)
InChIKeyLNDWSNVQEGDRAP-UHFFFAOYSA-N
XLogP0.65
TPSA137.95 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.48
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-8-purinyl)thio]-N-(6-methyl-2-pyridinyl)acetamide
CID 1173790
2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(6-methyl-2-pyridinyl)acetamide
CID 1173804
2-[1,3-Dimethyl-7-(4-methyl-benzyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-ylsulfanyl]-N-(6-methyl-pyridin-2-yl)-acetamide
CID 649158
2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3178445
2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 3178452
N-[3-[3-(1,7-dimethyl-8-methylsulfinyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-5-(trifluoromethyl)phenyl]cyclopropanecarboxamide
CID 135318656
N-[3-[3-[8-(cyclopropylmethylsulfonyl)-1,7-dimethyl-2,6-dioxopurin-3-yl]prop-1-ynyl]-5-(trifluoromethyl)phenyl]cyclopropanecarboxamide
CID 146283026
N-[4-[3-(1,7-dimethyl-8-methylsulfinyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-6-(trifluoromethyl)pyridin-2-yl]cyclopropanecarboxamide
CID 146283027
3-[3-[2-[[Cyclopropyl(hydroxy)methyl]amino]-6-(trifluoromethyl)-4-pyridinyl]prop-2-ynyl]-8-(cyclopropylmethylsulfonyl)-1,7-dimethylpurine-2,6-dione
CID 146283030
N-[3-(cyclopropanecarbonylamino)-5-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-4-fluorophenyl]cyclopropanecarboxamide
CID 146283140
N-[5-[[cyclopropyl(hydroxy)methyl]amino]-3-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-2-fluorophenyl]cyclopropanecarboxamide
CID 146283150
N-[3-(cyclopropanecarbonylamino)-5-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-2-fluorophenyl]cyclopropanecarboxamide
CID 146283151

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-6-(trifluoromethyl)-2-pyridinyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-6-(trifluoromethyl)-2-pyridinyl]cyclopropanecarboxamide (CID 146283028) is N-[4-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-6-(trifluoromethyl)-2-pyridinyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-6-(trifluoromethyl)-2-pyridinyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-6-(trifluoromethyl)-2-pyridinyl]cyclopropanecarboxamide is Cn1c(=O)c2c(nc(S(C)(=O)=O)n2C)n(CC#Cc2cc(NC(=O)C3CC3)nc(C(F)(F)F)c2)c1=O.
What is the InChIKey of N-[4-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-6-(trifluoromethyl)-2-pyridinyl]cyclopropanecarboxamide?
The InChIKey is LNDWSNVQEGDRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O5S/c1-28-15-16(27-19(28)36(3,34)35)30(20(33)29(2)18(15)32)8-4-5-11-9-13(21(22,23)24)25-14(10-11)26-17(31)12-6-7-12/h9-10,12H,6-8H2,1-3H3,(H,25,26,31).
What are the key properties of N-[4-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-6-(trifluoromethyl)-2-pyridinyl]cyclopropanecarboxamide?
N-[4-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-6-(trifluoromethyl)-2-pyridinyl]cyclopropanecarboxamide has a molecular weight of 524.48 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-6-(trifluoromethyl)-2-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 146283028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).