2-[[8-(2-aminopropylamino)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile

C21H23N7O2 — CID 69055111

IUPAC2-[[8-(2-aminopropylamino)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile
SMILESCC#CCn1c(NCC(C)N)nc2c1c(=O)n(Cc1ccccc1C#N)c(=O)n2C
InChIInChI=1S/C21H23N7O2/c1-4-5-10-27-17-18(25-20(27)24-12-14(2)23)26(3)21(30)28(19(17)29)13-16-9-7-6-8-15(16)11-22/h6-9,14H,10,12-13,23H2,1-3H3,(H,24,25)
InChIKeyJWVUDSMCTNWVAL-UHFFFAOYSA-N
MW405.46 g/mol
LogP0.60
Rot. Bonds6

About 2-[[8-(2-aminopropylamino)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile

2-[[8-(2-aminopropylamino)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile (PubChem CID 69055111) has the molecular formula C21H23N7O2 and a molecular weight of 405.46 g/mol. Its IUPAC name is 2-[[8-(2-aminopropylamino)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[8-(2-aminopropylamino)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile
PubChem CID69055111
Molecular FormulaC21H23N7O2
Molecular Weight405.46 g/mol
Exact Mass405.19
IUPAC Name2-[[8-(2-aminopropylamino)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile
SMILESCC#CCn1c(NCC(C)N)nc2c1c(=O)n(Cc1ccccc1C#N)c(=O)n2C
InChIInChI=1S/C21H23N7O2/c1-4-5-10-27-17-18(25-20(27)24-12-14(2)23)26(3)21(30)28(19(17)29)13-16-9-7-6-8-15(16)11-22/h6-9,14H,10,12-13,23H2,1-3H3,(H,24,25)
InChIKeyJWVUDSMCTNWVAL-UHFFFAOYSA-N
XLogP0.60
TPSA123.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[8-(2-aminopropylamino)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

2-[[8-[(2-aminocyclohexyl)amino]-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile
CID 59106883
2-[[8-[[(1R,2S)-2-aminocycloheptyl]amino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]benzonitrile
CID 70030791
4-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)methyl]naphthalene-1-carbonitrile
CID 68840515
1,7-dibenzyl-8-[[(2R)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione
CID 7007269
3-[[2-(2-aminopropylamino)-3-but-2-ynyl-4-oxoimidazo[4,5-d]pyridazin-5-yl]methyl]isoquinoline-4-carbonitrile
CID 68974412
tert-butyl N-[(2R)-1-[[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]amino]propan-2-yl]carbamate
CID 69062502
[7-[(2-cyanophenyl)methyl]-3-methyl-1-(naphthalen-1-ylmethyl)-2,6-dioxopurin-8-yl]methyl methanesulfonate
CID 141333631
7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile
CID 11441315
tert-butyl N-[(2R)-2-[[7-but-2-ynyl-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]-2,6-dioxopurin-8-yl]amino]propyl]carbamate
CID 69055908
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
3-but-2-ynyl-5-[(2-cyanophenyl)methyl]-4-oxo-2-piperidin-1-ylimidazo[4,5-c]pyridine-6-carboxamide
CID 58638278

Frequently Asked Questions

What is the IUPAC name of 2-[[8-(2-aminopropylamino)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[8-(2-aminopropylamino)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile (CID 69055111) is 2-[[8-(2-aminopropylamino)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[8-(2-aminopropylamino)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[8-(2-aminopropylamino)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile is CC#CCn1c(NCC(C)N)nc2c1c(=O)n(Cc1ccccc1C#N)c(=O)n2C.
What is the InChIKey of 2-[[8-(2-aminopropylamino)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile?
The InChIKey is JWVUDSMCTNWVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O2/c1-4-5-10-27-17-18(25-20(27)24-12-14(2)23)26(3)21(30)28(19(17)29)13-16-9-7-6-8-15(16)11-22/h6-9,14H,10,12-13,23H2,1-3H3,(H,24,25).
What are the key properties of 2-[[8-(2-aminopropylamino)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile?
2-[[8-(2-aminopropylamino)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile has a molecular weight of 405.46 g/mol, XLogP of 0.60, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-(2-aminopropylamino)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 69055111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).