2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-methylpiperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-4,5-difluorobenzonitrile;2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-methylpiperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-6-fluorobenzonitrile

C48H49F3N12O4 — CID 159563957

IUPAC2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-methylpiperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-4,5-difluorobenzonitrile;2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-methylpiperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-6-fluorobenzonitrile
SMILESCC#CCn1c(N2CCC[C@@H](C)C2)nc2c1c(=O)n(Cc1cc(F)c(F)cc1C#N)c(=O)n2C.CC#CCn1c(N2CCC[C@@H](C)C2)nc2c1c(=O)n(Cc1cccc(F)c1C#N)c(=O)n2C
InChIInChI=1S/C24H24F2N6O2.C24H25FN6O2/c1-4-5-9-31-20-21(28-23(31)30-8-6-7-15(2)13-30)29(3)24(34)32(22(20)33)14-17-11-19(26)18(25)10-16(17)12-27;1-4-5-12-30-20-21(27-23(30)29-11-7-8-16(2)14-29)28(3)24(33)31(22(20)32)15-17-9-6-10-19(25)18(17)13-26/h10-11,15H,6-9,13-14H2,1-3H3;6,9-10,16H,7-8,11-12,14-15H2,1-3H3/t15-;16-/m11/s1
InChIKeyMGYWVIXKGUSBQD-MHAOTKKNSA-N
MW914.99 g/mol
LogP4.57
Rot. Bonds8

About 2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-methylpiperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-4,5-difluorobenzonitrile;2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-methylpiperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-6-fluorobenzonitrile

2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-methylpiperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-4,5-difluorobenzonitrile;2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-methylpiperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-6-fluorobenzonitrile (PubChem CID 159563957) has the molecular formula C48H49F3N12O4 and a molecular weight of 914.99 g/mol. Its IUPAC name is 2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-methylpiperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-4,5-difluorobenzonitrile;2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-methylpiperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-methylpiperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-4,5-difluorobenzonitrile;2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-methylpiperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-6-fluorobenzonitrile
PubChem CID159563957
Molecular FormulaC48H49F3N12O4
Molecular Weight914.99 g/mol
Exact Mass914.40
IUPAC Name2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-methylpiperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-4,5-difluorobenzonitrile;2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-methylpiperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-6-fluorobenzonitrile
SMILESCC#CCn1c(N2CCC[C@@H](C)C2)nc2c1c(=O)n(Cc1cc(F)c(F)cc1C#N)c(=O)n2C.CC#CCn1c(N2CCC[C@@H](C)C2)nc2c1c(=O)n(Cc1cccc(F)c1C#N)c(=O)n2C
InChIInChI=1S/C24H24F2N6O2.C24H25FN6O2/c1-4-5-9-31-20-21(28-23(31)30-8-6-7-15(2)13-30)29(3)24(34)32(22(20)33)14-17-11-19(26)18(25)10-16(17)12-27;1-4-5-12-30-20-21(27-23(30)29-11-7-8-16(2)14-29)28(3)24(33)31(22(20)32)15-17-9-6-10-19(25)18(17)13-26/h10-11,15H,6-9,13-14H2,1-3H3;6,9-10,16H,7-8,11-12,14-15H2,1-3H3/t15-;16-/m11/s1
InChIKeyMGYWVIXKGUSBQD-MHAOTKKNSA-N
XLogP4.57
TPSA177.70 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.99
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-methylpiperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-4,5-difluorobenzonitrile;2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-methylpiperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-6-fluorobenzonitrile with MolForge

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Launch Full Analysis

Related Compounds

2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-methylpiperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-6-fluorobenzonitrile
CID 134594505
2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-4,5-difluorobenzonitrile
CID 134409932
2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-4-fluorobenzonitrile
CID 11305463
2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-fluorobenzonitrile
CID 11396739
tert-butyl N-[1-[7-but-2-ynyl-1-[(2-cyano-4,5-difluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
CID 166972721
1-[(2-acetylphenyl)methyl]-7-but-2-ynyl-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione
CID 164595548
7-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]quinoline-8-carbonitrile
CID 68859302
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-1-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 11408068
4-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-3-chlorobenzonitrile
CID 68862602
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(3-methoxyphenyl)methyl]-3-methylpurine-2,6-dione
CID 11305140
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(3-methoxyphenyl)methyl]-3-methylpurine-2,6-dione
CID 68859862

Frequently Asked Questions

What is the IUPAC name of 2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-methylpiperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-4,5-difluorobenzonitrile;2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-methylpiperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-6-fluorobenzonitrile?
The IUPAC name of 2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-methylpiperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-4,5-difluorobenzonitrile;2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-methylpiperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-6-fluorobenzonitrile (CID 159563957) is 2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-methylpiperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-4,5-difluorobenzonitrile;2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-methylpiperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-methylpiperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-4,5-difluorobenzonitrile;2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-methylpiperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-6-fluorobenzonitrile?
The canonical SMILES for 2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-methylpiperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-4,5-difluorobenzonitrile;2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-methylpiperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-6-fluorobenzonitrile is CC#CCn1c(N2CCC[C@@H](C)C2)nc2c1c(=O)n(Cc1cc(F)c(F)cc1C#N)c(=O)n2C.CC#CCn1c(N2CCC[C@@H](C)C2)nc2c1c(=O)n(Cc1cccc(F)c1C#N)c(=O)n2C.
What is the InChIKey of 2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-methylpiperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-4,5-difluorobenzonitrile;2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-methylpiperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-6-fluorobenzonitrile?
The InChIKey is MGYWVIXKGUSBQD-MHAOTKKNSA-N. The full InChI is InChI=1S/C24H24F2N6O2.C24H25FN6O2/c1-4-5-9-31-20-21(28-23(31)30-8-6-7-15(2)13-30)29(3)24(34)32(22(20)33)14-17-11-19(26)18(25)10-16(17)12-27;1-4-5-12-30-20-21(27-23(30)29-11-7-8-16(2)14-29)28(3)24(33)31(22(20)32)15-17-9-6-10-19(25)18(17)13-26/h10-11,15H,6-9,13-14H2,1-3H3;6,9-10,16H,7-8,11-12,14-15H2,1-3H3/t15-;16-/m11/s1.
What are the key properties of 2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-methylpiperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-4,5-difluorobenzonitrile;2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-methylpiperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-6-fluorobenzonitrile?
2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-methylpiperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-4,5-difluorobenzonitrile;2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-methylpiperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-6-fluorobenzonitrile has a molecular weight of 914.99 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-methylpiperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-4,5-difluorobenzonitrile;2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-methylpiperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-6-fluorobenzonitrile is sourced from PubChem (CID 159563957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).