7-but-2-ynyl-2-isocyano-1-[(4-isocyanophenyl)methyl]-8-(3-methylpiperidin-1-yl)purin-6-one

C24H23N7O — CID 58638247

IUPAC7-but-2-ynyl-2-isocyano-1-[(4-isocyanophenyl)methyl]-8-(3-methylpiperidin-1-yl)purin-6-one
SMILES[C-]#[N+]c1ccc(Cn2c([N+]#[C-])nc3nc(N4CCCC(C)C4)n(CC#CC)c3c2=O)cc1
InChIInChI=1S/C24H23N7O/c1-5-6-14-30-20-21(28-24(30)29-13-7-8-17(2)15-29)27-23(26-4)31(22(20)32)16-18-9-11-19(25-3)12-10-18/h9-12,17H,7-8,13-16H2,1-2H3
InChIKeyARXTZQHKRBBRJP-UHFFFAOYSA-N
MW425.50 g/mol
LogP4.00
Rot. Bonds4

About 7-but-2-ynyl-2-isocyano-1-[(4-isocyanophenyl)methyl]-8-(3-methylpiperidin-1-yl)purin-6-one

7-but-2-ynyl-2-isocyano-1-[(4-isocyanophenyl)methyl]-8-(3-methylpiperidin-1-yl)purin-6-one (PubChem CID 58638247) has the molecular formula C24H23N7O and a molecular weight of 425.50 g/mol. Its IUPAC name is 7-but-2-ynyl-2-isocyano-1-[(4-isocyanophenyl)methyl]-8-(3-methylpiperidin-1-yl)purin-6-one.

Molecular Properties

Compound Name7-but-2-ynyl-2-isocyano-1-[(4-isocyanophenyl)methyl]-8-(3-methylpiperidin-1-yl)purin-6-one
PubChem CID58638247
Molecular FormulaC24H23N7O
Molecular Weight425.50 g/mol
Exact Mass425.20
IUPAC Name7-but-2-ynyl-2-isocyano-1-[(4-isocyanophenyl)methyl]-8-(3-methylpiperidin-1-yl)purin-6-one
SMILES[C-]#[N+]c1ccc(Cn2c([N+]#[C-])nc3nc(N4CCCC(C)C4)n(CC#CC)c3c2=O)cc1
InChIInChI=1S/C24H23N7O/c1-5-6-14-30-20-21(28-24(30)29-13-7-8-17(2)15-29)27-23(26-4)31(22(20)32)16-18-9-11-19(25-3)12-10-18/h9-12,17H,7-8,13-16H2,1-2H3
InChIKeyARXTZQHKRBBRJP-UHFFFAOYSA-N
XLogP4.00
TPSA64.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-but-2-ynyl-2-isocyano-1-[(4-isocyanophenyl)methyl]-8-(3-methylpiperidin-1-yl)purin-6-one with MolForge

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Launch Full Analysis

Related Compounds

7-but-2-ynyl-1-methyl-8-(3-methylpiperidin-1-yl)-2-pyrrolidin-1-ylpurin-6-one
CID 58638378
4-[(7-but-2-ynyl-2-isocyano-6-oxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile
CID 59424026
7-but-2-ynyl-2-methoxy-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one
CID 58638425
1-[(2-acetylphenyl)methyl]-7-but-2-ynyl-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione
CID 164595548
8-(3-aminopiperidin-1-yl)-1-benzyl-7-but-2-ynyl-3-phenylpurine-2,6-dione
CID 68682309
2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-methylpiperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-6-fluorobenzonitrile
CID 134594505
1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-3-carboxylic acid
CID 58638269
2-tert-butylsulfanyl-7-but-2-ynyl-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one;7-but-2-ynyl-2-(diethylamino)-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one;7-but-2-ynyl-2-isocyano-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one;7-but-2-ynyl-2-methoxy-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)
CID 160907586
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(3,4-difluorophenyl)methyl]-3-methylpurine-2,6-dione
CID 68859934
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-ethyl-1-(quinoxalin-6-ylmethyl)purine-2,6-dione
CID 143196983
(3S)-1-[1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-amine
CID 155619552
4-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2,6-dioxo-3-phenylpurin-1-yl]methyl]benzonitrile
CID 68682500

Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-2-isocyano-1-[(4-isocyanophenyl)methyl]-8-(3-methylpiperidin-1-yl)purin-6-one?
The IUPAC name of 7-but-2-ynyl-2-isocyano-1-[(4-isocyanophenyl)methyl]-8-(3-methylpiperidin-1-yl)purin-6-one (CID 58638247) is 7-but-2-ynyl-2-isocyano-1-[(4-isocyanophenyl)methyl]-8-(3-methylpiperidin-1-yl)purin-6-one.
What is the SMILES notation for 7-but-2-ynyl-2-isocyano-1-[(4-isocyanophenyl)methyl]-8-(3-methylpiperidin-1-yl)purin-6-one?
The canonical SMILES for 7-but-2-ynyl-2-isocyano-1-[(4-isocyanophenyl)methyl]-8-(3-methylpiperidin-1-yl)purin-6-one is [C-]#[N+]c1ccc(Cn2c([N+]#[C-])nc3nc(N4CCCC(C)C4)n(CC#CC)c3c2=O)cc1.
What is the InChIKey of 7-but-2-ynyl-2-isocyano-1-[(4-isocyanophenyl)methyl]-8-(3-methylpiperidin-1-yl)purin-6-one?
The InChIKey is ARXTZQHKRBBRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O/c1-5-6-14-30-20-21(28-24(30)29-13-7-8-17(2)15-29)27-23(26-4)31(22(20)32)16-18-9-11-19(25-3)12-10-18/h9-12,17H,7-8,13-16H2,1-2H3.
What are the key properties of 7-but-2-ynyl-2-isocyano-1-[(4-isocyanophenyl)methyl]-8-(3-methylpiperidin-1-yl)purin-6-one?
7-but-2-ynyl-2-isocyano-1-[(4-isocyanophenyl)methyl]-8-(3-methylpiperidin-1-yl)purin-6-one has a molecular weight of 425.50 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-2-ynyl-2-isocyano-1-[(4-isocyanophenyl)methyl]-8-(3-methylpiperidin-1-yl)purin-6-one is sourced from PubChem (CID 58638247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).