N-[3-(cyclopropanecarbonylamino)-5-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-2-fluorophenyl]cyclopropanecarboxamide

C25H25FN6O6S — CID 146283151

IUPACN-[3-(cyclopropanecarbonylamino)-5-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-2-fluorophenyl]cyclopropanecarboxamide
SMILESCn1c(=O)c2c(nc(S(C)(=O)=O)n2C)n(CC#Cc2cc(NC(=O)C3CC3)c(F)c(NC(=O)C3CC3)c2)c1=O
InChIInChI=1S/C25H25FN6O6S/c1-30-19-20(29-24(30)39(3,37)38)32(25(36)31(2)23(19)35)10-4-5-13-11-16(27-21(33)14-6-7-14)18(26)17(12-13)28-22(34)15-8-9-15/h11-12,14-15H,6-10H2,1-3H3,(H,27,33)(H,28,34)
InChIKeyAALQKIOIMXMYKY-UHFFFAOYSA-N
MW556.58 g/mol
LogP0.73
Rot. Bonds6

About N-[3-(cyclopropanecarbonylamino)-5-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-2-fluorophenyl]cyclopropanecarboxamide

N-[3-(cyclopropanecarbonylamino)-5-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-2-fluorophenyl]cyclopropanecarboxamide (PubChem CID 146283151) has the molecular formula C25H25FN6O6S and a molecular weight of 556.58 g/mol. Its IUPAC name is N-[3-(cyclopropanecarbonylamino)-5-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-2-fluorophenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-(cyclopropanecarbonylamino)-5-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-2-fluorophenyl]cyclopropanecarboxamide
PubChem CID146283151
Molecular FormulaC25H25FN6O6S
Molecular Weight556.58 g/mol
Exact Mass556.15
IUPAC NameN-[3-(cyclopropanecarbonylamino)-5-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-2-fluorophenyl]cyclopropanecarboxamide
SMILESCn1c(=O)c2c(nc(S(C)(=O)=O)n2C)n(CC#Cc2cc(NC(=O)C3CC3)c(F)c(NC(=O)C3CC3)c2)c1=O
InChIInChI=1S/C25H25FN6O6S/c1-30-19-20(29-24(30)39(3,37)38)32(25(36)31(2)23(19)35)10-4-5-13-11-16(27-21(33)14-6-7-14)18(26)17(12-13)28-22(34)15-8-9-15/h11-12,14-15H,6-10H2,1-3H3,(H,27,33)(H,28,34)
InChIKeyAALQKIOIMXMYKY-UHFFFAOYSA-N
XLogP0.73
TPSA154.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.58
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-(cyclopropanecarbonylamino)-5-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-2-fluorophenyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-(cyclopropanecarbonylamino)-5-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-2-fluorophenyl]cyclopropanecarboxamide (CID 146283151) is N-[3-(cyclopropanecarbonylamino)-5-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-2-fluorophenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-(cyclopropanecarbonylamino)-5-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-2-fluorophenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-(cyclopropanecarbonylamino)-5-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-2-fluorophenyl]cyclopropanecarboxamide is Cn1c(=O)c2c(nc(S(C)(=O)=O)n2C)n(CC#Cc2cc(NC(=O)C3CC3)c(F)c(NC(=O)C3CC3)c2)c1=O.
What is the InChIKey of N-[3-(cyclopropanecarbonylamino)-5-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-2-fluorophenyl]cyclopropanecarboxamide?
The InChIKey is AALQKIOIMXMYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O6S/c1-30-19-20(29-24(30)39(3,37)38)32(25(36)31(2)23(19)35)10-4-5-13-11-16(27-21(33)14-6-7-14)18(26)17(12-13)28-22(34)15-8-9-15/h11-12,14-15H,6-10H2,1-3H3,(H,27,33)(H,28,34).
What are the key properties of N-[3-(cyclopropanecarbonylamino)-5-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-2-fluorophenyl]cyclopropanecarboxamide?
N-[3-(cyclopropanecarbonylamino)-5-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-2-fluorophenyl]cyclopropanecarboxamide has a molecular weight of 556.58 g/mol, XLogP of 0.73, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyclopropanecarbonylamino)-5-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-2-fluorophenyl]cyclopropanecarboxamide is sourced from PubChem (CID 146283151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).