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

C25H24F3N5O5S — CID 146283026

IUPACN-[3-[3-[8-(cyclopropylmethylsulfonyl)-1,7-dimethyl-2,6-dioxopurin-3-yl]prop-1-ynyl]-5-(trifluoromethyl)phenyl]cyclopropanecarboxamide
SMILESCn1c(=O)c2c(nc(S(=O)(=O)CC3CC3)n2C)n(CC#Cc2cc(NC(=O)C3CC3)cc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C25H24F3N5O5S/c1-31-19-20(30-23(31)39(37,38)13-14-5-6-14)33(24(36)32(2)22(19)35)9-3-4-15-10-17(25(26,27)28)12-18(11-15)29-21(34)16-7-8-16/h10-12,14,16H,5-9,13H2,1-2H3,(H,29,34)
InChIKeyOJRVWCILYFFYKF-UHFFFAOYSA-N
MW563.56 g/mol
LogP2.04
Rot. Bonds6

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

N-[3-[3-[8-(cyclopropylmethylsulfonyl)-1,7-dimethyl-2,6-dioxopurin-3-yl]prop-1-ynyl]-5-(trifluoromethyl)phenyl]cyclopropanecarboxamide (PubChem CID 146283026) has the molecular formula C25H24F3N5O5S and a molecular weight of 563.56 g/mol. Its IUPAC name is N-[3-[3-[8-(cyclopropylmethylsulfonyl)-1,7-dimethyl-2,6-dioxopurin-3-yl]prop-1-ynyl]-5-(trifluoromethyl)phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-[3-[8-(cyclopropylmethylsulfonyl)-1,7-dimethyl-2,6-dioxopurin-3-yl]prop-1-ynyl]-5-(trifluoromethyl)phenyl]cyclopropanecarboxamide
PubChem CID146283026
Molecular FormulaC25H24F3N5O5S
Molecular Weight563.56 g/mol
Exact Mass563.15
IUPAC NameN-[3-[3-[8-(cyclopropylmethylsulfonyl)-1,7-dimethyl-2,6-dioxopurin-3-yl]prop-1-ynyl]-5-(trifluoromethyl)phenyl]cyclopropanecarboxamide
SMILESCn1c(=O)c2c(nc(S(=O)(=O)CC3CC3)n2C)n(CC#Cc2cc(NC(=O)C3CC3)cc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C25H24F3N5O5S/c1-31-19-20(30-23(31)39(37,38)13-14-5-6-14)33(24(36)32(2)22(19)35)9-3-4-15-10-17(25(26,27)28)12-18(11-15)29-21(34)16-7-8-16/h10-12,14,16H,5-9,13H2,1-2H3,(H,29,34)
InChIKeyOJRVWCILYFFYKF-UHFFFAOYSA-N
XLogP2.04
TPSA125.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.56
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-((3-methyl-7-(3-methylbenzyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)thio)-N-phenylacetamide
CID 1107693
2-[(7-benzyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 1265635
2-{[7-(2-fluorobenzyl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}-N-(2-fluorophenyl)acetamide
CID 1503141
2-[(7-benzyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]-N-(2,4-difluorophenyl)acetamide
CID 1493325
2-{[7-(2-fluorobenzyl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}-N-phenylacetamide
CID 1503140
2-(7-benzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanyl-N-phenylacetamide
CID 3101178
2-[(7-benzyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
CID 1265633
2-{[7-(2-fluorobenzyl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}-N-(4-fluorophenyl)acetamide
CID 1503143
N-(3,4-difluorophenyl)-2-{[7-(2-fluorobenzyl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}acetamide
CID 1505976
N-(3,5-bis(trifluoromethyl)phenyl)-2-((1,3,9-trimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)thio)acetamide
CID 18575309
2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 155515388
N-(2-ethyl-6-methylphenyl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 1037754

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[8-(cyclopropylmethylsulfonyl)-1,7-dimethyl-2,6-dioxopurin-3-yl]prop-1-ynyl]-5-(trifluoromethyl)phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-[3-[8-(cyclopropylmethylsulfonyl)-1,7-dimethyl-2,6-dioxopurin-3-yl]prop-1-ynyl]-5-(trifluoromethyl)phenyl]cyclopropanecarboxamide (CID 146283026) is N-[3-[3-[8-(cyclopropylmethylsulfonyl)-1,7-dimethyl-2,6-dioxopurin-3-yl]prop-1-ynyl]-5-(trifluoromethyl)phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-[3-[8-(cyclopropylmethylsulfonyl)-1,7-dimethyl-2,6-dioxopurin-3-yl]prop-1-ynyl]-5-(trifluoromethyl)phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-[3-[8-(cyclopropylmethylsulfonyl)-1,7-dimethyl-2,6-dioxopurin-3-yl]prop-1-ynyl]-5-(trifluoromethyl)phenyl]cyclopropanecarboxamide is Cn1c(=O)c2c(nc(S(=O)(=O)CC3CC3)n2C)n(CC#Cc2cc(NC(=O)C3CC3)cc(C(F)(F)F)c2)c1=O.
What is the InChIKey of N-[3-[3-[8-(cyclopropylmethylsulfonyl)-1,7-dimethyl-2,6-dioxopurin-3-yl]prop-1-ynyl]-5-(trifluoromethyl)phenyl]cyclopropanecarboxamide?
The InChIKey is OJRVWCILYFFYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5O5S/c1-31-19-20(30-23(31)39(37,38)13-14-5-6-14)33(24(36)32(2)22(19)35)9-3-4-15-10-17(25(26,27)28)12-18(11-15)29-21(34)16-7-8-16/h10-12,14,16H,5-9,13H2,1-2H3,(H,29,34).
What are the key properties of N-[3-[3-[8-(cyclopropylmethylsulfonyl)-1,7-dimethyl-2,6-dioxopurin-3-yl]prop-1-ynyl]-5-(trifluoromethyl)phenyl]cyclopropanecarboxamide?
N-[3-[3-[8-(cyclopropylmethylsulfonyl)-1,7-dimethyl-2,6-dioxopurin-3-yl]prop-1-ynyl]-5-(trifluoromethyl)phenyl]cyclopropanecarboxamide has a molecular weight of 563.56 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[8-(cyclopropylmethylsulfonyl)-1,7-dimethyl-2,6-dioxopurin-3-yl]prop-1-ynyl]-5-(trifluoromethyl)phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 146283026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).