N-[3-[3-(1,7-dimethyl-8-methylsulfinyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-5-(trifluoromethyl)phenyl]cyclopropanecarboxamide

C22H20F3N5O4S — CID 135318656

IUPACN-[3-[3-(1,7-dimethyl-8-methylsulfinyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-5-(trifluoromethyl)phenyl]cyclopropanecarboxamide
SMILESCn1c(=O)c2c(nc(S(C)=O)n2C)n(CC#Cc2cc(NC(=O)C3CC3)cc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C22H20F3N5O4S/c1-28-16-17(27-20(28)35(3)34)30(21(33)29(2)19(16)32)8-4-5-12-9-14(22(23,24)25)11-15(10-12)26-18(31)13-6-7-13/h9-11,13H,6-8H2,1-3H3,(H,26,31)
InChIKeyHXRDJDBNQGSQGQ-UHFFFAOYSA-N
MW507.49 g/mol
LogP1.59
Rot. Bonds4

About N-[3-[3-(1,7-dimethyl-8-methylsulfinyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-5-(trifluoromethyl)phenyl]cyclopropanecarboxamide

N-[3-[3-(1,7-dimethyl-8-methylsulfinyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-5-(trifluoromethyl)phenyl]cyclopropanecarboxamide (PubChem CID 135318656) has the molecular formula C22H20F3N5O4S and a molecular weight of 507.49 g/mol. Its IUPAC name is N-[3-[3-(1,7-dimethyl-8-methylsulfinyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-5-(trifluoromethyl)phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-[3-(1,7-dimethyl-8-methylsulfinyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-5-(trifluoromethyl)phenyl]cyclopropanecarboxamide
PubChem CID135318656
Molecular FormulaC22H20F3N5O4S
Molecular Weight507.49 g/mol
Exact Mass507.12
IUPAC NameN-[3-[3-(1,7-dimethyl-8-methylsulfinyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-5-(trifluoromethyl)phenyl]cyclopropanecarboxamide
SMILESCn1c(=O)c2c(nc(S(C)=O)n2C)n(CC#Cc2cc(NC(=O)C3CC3)cc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C22H20F3N5O4S/c1-28-16-17(27-20(28)35(3)34)30(21(33)29(2)19(16)32)8-4-5-12-9-14(22(23,24)25)11-15(10-12)26-18(31)13-6-7-13/h9-11,13H,6-8H2,1-3H3,(H,26,31)
InChIKeyHXRDJDBNQGSQGQ-UHFFFAOYSA-N
XLogP1.59
TPSA107.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.49
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(1,7-dimethyl-8-methylsulfinyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-5-(trifluoromethyl)phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-[3-(1,7-dimethyl-8-methylsulfinyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-5-(trifluoromethyl)phenyl]cyclopropanecarboxamide (CID 135318656) is N-[3-[3-(1,7-dimethyl-8-methylsulfinyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-5-(trifluoromethyl)phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-[3-(1,7-dimethyl-8-methylsulfinyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-5-(trifluoromethyl)phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-[3-(1,7-dimethyl-8-methylsulfinyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-5-(trifluoromethyl)phenyl]cyclopropanecarboxamide is Cn1c(=O)c2c(nc(S(C)=O)n2C)n(CC#Cc2cc(NC(=O)C3CC3)cc(C(F)(F)F)c2)c1=O.
What is the InChIKey of N-[3-[3-(1,7-dimethyl-8-methylsulfinyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-5-(trifluoromethyl)phenyl]cyclopropanecarboxamide?
The InChIKey is HXRDJDBNQGSQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O4S/c1-28-16-17(27-20(28)35(3)34)30(21(33)29(2)19(16)32)8-4-5-12-9-14(22(23,24)25)11-15(10-12)26-18(31)13-6-7-13/h9-11,13H,6-8H2,1-3H3,(H,26,31).
What are the key properties of N-[3-[3-(1,7-dimethyl-8-methylsulfinyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-5-(trifluoromethyl)phenyl]cyclopropanecarboxamide?
N-[3-[3-(1,7-dimethyl-8-methylsulfinyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-5-(trifluoromethyl)phenyl]cyclopropanecarboxamide has a molecular weight of 507.49 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(1,7-dimethyl-8-methylsulfinyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-5-(trifluoromethyl)phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 135318656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).