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

C24H25FN6O2 — CID 134594505

IUPAC2-[[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(Cc1cccc(F)c1C#N)c(=O)n2C
InChIInChI=1S/C24H25FN6O2/c1-4-5-12-30-20-21(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/h6,9-10,16H,7-8,11-12,14-15H2,1-3H3/t16-/m1/s1
InChIKeyKNPZNXYIOXZTRN-MRXNPFEDSA-N
MW448.50 g/mol
LogP2.22
Rot. Bonds4

About 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]-6-fluorobenzonitrile (PubChem CID 134594505) has the molecular formula C24H25FN6O2 and a molecular weight of 448.50 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]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-methylpiperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-6-fluorobenzonitrile
PubChem CID134594505
Molecular FormulaC24H25FN6O2
Molecular Weight448.50 g/mol
Exact Mass448.20
IUPAC Name2-[[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(Cc1cccc(F)c1C#N)c(=O)n2C
InChIInChI=1S/C24H25FN6O2/c1-4-5-12-30-20-21(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/h6,9-10,16H,7-8,11-12,14-15H2,1-3H3/t16-/m1/s1
InChIKeyKNPZNXYIOXZTRN-MRXNPFEDSA-N
XLogP2.22
TPSA88.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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]-6-fluorobenzonitrile with MolForge

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Related Compounds

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
1-[(2-acetylphenyl)methyl]-7-but-2-ynyl-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione
CID 164595548
2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-4,5-difluorobenzonitrile
CID 134409932
7-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]quinoline-8-carbonitrile
CID 68859302
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
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-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(3,4-difluorophenyl)methyl]-3-methylpurine-2,6-dione
CID 68859934
tert-butyl N-[(3R)-1-[7-but-2-ynyl-1-[(2-fluoro-3-methoxyphenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
CID 68859854
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
3-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]pyrazine-2-carbonitrile
CID 149389017

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]-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]-6-fluorobenzonitrile (CID 134594505) is 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]-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]-6-fluorobenzonitrile is 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]-6-fluorobenzonitrile?
The InChIKey is KNPZNXYIOXZTRN-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H25FN6O2/c1-4-5-12-30-20-21(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/h6,9-10,16H,7-8,11-12,14-15H2,1-3H3/t16-/m1/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]-6-fluorobenzonitrile?
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 448.50 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 8 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]-6-fluorobenzonitrile is sourced from PubChem (CID 134594505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).