4-[[2-butoxy-6-(2-morpholin-4-ylethylamino)purin-9-yl]methyl]benzonitrile

C23H29N7O2 — CID 68854061

IUPAC4-[[2-butoxy-6-(2-morpholin-4-ylethylamino)purin-9-yl]methyl]benzonitrile
SMILESCCCCOc1nc(NCCN2CCOCC2)c2ncn(Cc3ccc(C#N)cc3)c2n1
InChIInChI=1S/C23H29N7O2/c1-2-3-12-32-23-27-21(25-8-9-29-10-13-31-14-11-29)20-22(28-23)30(17-26-20)16-19-6-4-18(15-24)5-7-19/h4-7,17H,2-3,8-14,16H2,1H3,(H,25,27,28)
InChIKeyHWMNXINZVSTRDG-UHFFFAOYSA-N
MW435.53 g/mol
LogP2.67
Rot. Bonds10

About 4-[[2-butoxy-6-(2-morpholin-4-ylethylamino)purin-9-yl]methyl]benzonitrile

4-[[2-butoxy-6-(2-morpholin-4-ylethylamino)purin-9-yl]methyl]benzonitrile (PubChem CID 68854061) has the molecular formula C23H29N7O2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 4-[[2-butoxy-6-(2-morpholin-4-ylethylamino)purin-9-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-butoxy-6-(2-morpholin-4-ylethylamino)purin-9-yl]methyl]benzonitrile
PubChem CID68854061
Molecular FormulaC23H29N7O2
Molecular Weight435.53 g/mol
Exact Mass435.24
IUPAC Name4-[[2-butoxy-6-(2-morpholin-4-ylethylamino)purin-9-yl]methyl]benzonitrile
SMILESCCCCOc1nc(NCCN2CCOCC2)c2ncn(Cc3ccc(C#N)cc3)c2n1
InChIInChI=1S/C23H29N7O2/c1-2-3-12-32-23-27-21(25-8-9-29-10-13-31-14-11-29)20-22(28-23)30(17-26-20)16-19-6-4-18(15-24)5-7-19/h4-7,17H,2-3,8-14,16H2,1H3,(H,25,27,28)
InChIKeyHWMNXINZVSTRDG-UHFFFAOYSA-N
XLogP2.67
TPSA101.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[2-butoxy-6-(2-morpholin-4-ylethylamino)purin-9-yl]methyl]phenyl]acetamide
CID 25221126
2-butoxy-N-(2-morpholin-4-ylethyl)-9-[(2,3,5,6-tetramethylphenyl)methyl]purin-6-amine
CID 25221240
9-[(2-bromo-5-methoxyphenyl)methyl]-2-butoxy-N-(2-morpholin-4-ylethyl)purin-6-amine
CID 25221243
9-[(5-amino-2-methoxyphenyl)methyl]-2-butoxy-N-(2-morpholin-4-ylethyl)purin-6-amine
CID 25222578
2-N-(2-morpholin-4-ylethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117080394
4-(3-morpholin-4-ylpropoxy)benzonitrile
CID 2993836
4-chloro-N-(2-morpholin-4-ylethyl)-6-propoxy-1,3,5-triazin-2-amine
CID 62870405
ethyl 2-[2-chloro-6-(2-morpholin-4-ylethylamino)purin-9-yl]acetate;ethyl 2-(2,6-dichloropurin-9-yl)acetate;2-morpholin-4-ylethanamine
CID 157487175
2-butoxy-N-(2-morpholin-4-ylethyl)aniline
CID 54806988
ethyl 4-methyl-2-[[9-[(4-methylsulfonylphenyl)methyl]-6-(3-morpholin-4-ylpropylamino)purin-2-yl]amino]-1,3-thiazole-5-carboxylate
CID 10167892
4-N-(4-butoxyphenyl)-6-N-(2-morpholin-4-ylethyl)pyrimidine-4,5,6-triamine
CID 19143093
3-hexoxy-N-(2-morpholin-4-ylethyl)quinoxalin-2-amine
CID 134108728

Frequently Asked Questions

What is the IUPAC name of 4-[[2-butoxy-6-(2-morpholin-4-ylethylamino)purin-9-yl]methyl]benzonitrile?
The IUPAC name of 4-[[2-butoxy-6-(2-morpholin-4-ylethylamino)purin-9-yl]methyl]benzonitrile (CID 68854061) is 4-[[2-butoxy-6-(2-morpholin-4-ylethylamino)purin-9-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[2-butoxy-6-(2-morpholin-4-ylethylamino)purin-9-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[2-butoxy-6-(2-morpholin-4-ylethylamino)purin-9-yl]methyl]benzonitrile is CCCCOc1nc(NCCN2CCOCC2)c2ncn(Cc3ccc(C#N)cc3)c2n1.
What is the InChIKey of 4-[[2-butoxy-6-(2-morpholin-4-ylethylamino)purin-9-yl]methyl]benzonitrile?
The InChIKey is HWMNXINZVSTRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O2/c1-2-3-12-32-23-27-21(25-8-9-29-10-13-31-14-11-29)20-22(28-23)30(17-26-20)16-19-6-4-18(15-24)5-7-19/h4-7,17H,2-3,8-14,16H2,1H3,(H,25,27,28).
What are the key properties of 4-[[2-butoxy-6-(2-morpholin-4-ylethylamino)purin-9-yl]methyl]benzonitrile?
4-[[2-butoxy-6-(2-morpholin-4-ylethylamino)purin-9-yl]methyl]benzonitrile has a molecular weight of 435.53 g/mol, XLogP of 2.67, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-butoxy-6-(2-morpholin-4-ylethylamino)purin-9-yl]methyl]benzonitrile is sourced from PubChem (CID 68854061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).