4-[2-(aminomethyl)-7-[(6-aminopurin-9-yl)methyl]-1H-indol-4-yl]benzonitrile

C22H18N8 — CID 129244366

IUPAC4-[2-(aminomethyl)-7-[(6-aminopurin-9-yl)methyl]-1H-indol-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(Cn3cnc4c(N)ncnc43)c3[nH]c(CN)cc23)cc1
InChIInChI=1S/C22H18N8/c23-8-13-1-3-14(4-2-13)17-6-5-15(19-18(17)7-16(9-24)29-19)10-30-12-28-20-21(25)26-11-27-22(20)30/h1-7,11-12,29H,9-10,24H2,(H2,25,26,27)
InChIKeyCEIQTBUDCMVCMC-UHFFFAOYSA-N
MW394.44 g/mol
LogP2.94
Rot. Bonds4

About 4-[2-(aminomethyl)-7-[(6-aminopurin-9-yl)methyl]-1H-indol-4-yl]benzonitrile

4-[2-(aminomethyl)-7-[(6-aminopurin-9-yl)methyl]-1H-indol-4-yl]benzonitrile (PubChem CID 129244366) has the molecular formula C22H18N8 and a molecular weight of 394.44 g/mol. Its IUPAC name is 4-[2-(aminomethyl)-7-[(6-aminopurin-9-yl)methyl]-1H-indol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-(aminomethyl)-7-[(6-aminopurin-9-yl)methyl]-1H-indol-4-yl]benzonitrile
PubChem CID129244366
Molecular FormulaC22H18N8
Molecular Weight394.44 g/mol
Exact Mass394.17
IUPAC Name4-[2-(aminomethyl)-7-[(6-aminopurin-9-yl)methyl]-1H-indol-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(Cn3cnc4c(N)ncnc43)c3[nH]c(CN)cc23)cc1
InChIInChI=1S/C22H18N8/c23-8-13-1-3-14(4-2-13)17-6-5-15(19-18(17)7-16(9-24)29-19)10-30-12-28-20-21(25)26-11-27-22(20)30/h1-7,11-12,29H,9-10,24H2,(H2,25,26,27)
InChIKeyCEIQTBUDCMVCMC-UHFFFAOYSA-N
XLogP2.94
TPSA135.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)-7-[(6-aminopurin-9-yl)methyl]-1H-indol-4-yl]benzonitrile?
The IUPAC name of 4-[2-(aminomethyl)-7-[(6-aminopurin-9-yl)methyl]-1H-indol-4-yl]benzonitrile (CID 129244366) is 4-[2-(aminomethyl)-7-[(6-aminopurin-9-yl)methyl]-1H-indol-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-(aminomethyl)-7-[(6-aminopurin-9-yl)methyl]-1H-indol-4-yl]benzonitrile?
The canonical SMILES for 4-[2-(aminomethyl)-7-[(6-aminopurin-9-yl)methyl]-1H-indol-4-yl]benzonitrile is N#Cc1ccc(-c2ccc(Cn3cnc4c(N)ncnc43)c3[nH]c(CN)cc23)cc1.
What is the InChIKey of 4-[2-(aminomethyl)-7-[(6-aminopurin-9-yl)methyl]-1H-indol-4-yl]benzonitrile?
The InChIKey is CEIQTBUDCMVCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N8/c23-8-13-1-3-14(4-2-13)17-6-5-15(19-18(17)7-16(9-24)29-19)10-30-12-28-20-21(25)26-11-27-22(20)30/h1-7,11-12,29H,9-10,24H2,(H2,25,26,27).
What are the key properties of 4-[2-(aminomethyl)-7-[(6-aminopurin-9-yl)methyl]-1H-indol-4-yl]benzonitrile?
4-[2-(aminomethyl)-7-[(6-aminopurin-9-yl)methyl]-1H-indol-4-yl]benzonitrile has a molecular weight of 394.44 g/mol, XLogP of 2.94, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethyl)-7-[(6-aminopurin-9-yl)methyl]-1H-indol-4-yl]benzonitrile is sourced from PubChem (CID 129244366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).