4-[6-(benzylamino)purin-9-yl]-4-(1H-indol-3-yl)butanoic acid

C24H22N6O2 — CID 91103745

IUPAC4-[6-(benzylamino)purin-9-yl]-4-(1H-indol-3-yl)butanoic acid
SMILESO=C(O)CCC(c1c[nH]c2ccccc12)n1cnc2c(NCc3ccccc3)ncnc21
InChIInChI=1S/C24H22N6O2/c31-21(32)11-10-20(18-13-25-19-9-5-4-8-17(18)19)30-15-29-22-23(27-14-28-24(22)30)26-12-16-6-2-1-3-7-16/h1-9,13-15,20,25H,10-12H2,(H,31,32)(H,26,27,28)
InChIKeyMROLXNDSQMOXAL-UHFFFAOYSA-N
MW426.48 g/mol
LogP4.37
Rot. Bonds8

About 4-[6-(benzylamino)purin-9-yl]-4-(1H-indol-3-yl)butanoic acid

4-[6-(benzylamino)purin-9-yl]-4-(1H-indol-3-yl)butanoic acid (PubChem CID 91103745) has the molecular formula C24H22N6O2 and a molecular weight of 426.48 g/mol. Its IUPAC name is 4-[6-(benzylamino)purin-9-yl]-4-(1H-indol-3-yl)butanoic acid.

Molecular Properties

Compound Name4-[6-(benzylamino)purin-9-yl]-4-(1H-indol-3-yl)butanoic acid
PubChem CID91103745
Molecular FormulaC24H22N6O2
Molecular Weight426.48 g/mol
Exact Mass426.18
IUPAC Name4-[6-(benzylamino)purin-9-yl]-4-(1H-indol-3-yl)butanoic acid
SMILESO=C(O)CCC(c1c[nH]c2ccccc12)n1cnc2c(NCc3ccccc3)ncnc21
InChIInChI=1S/C24H22N6O2/c31-21(32)11-10-20(18-13-25-19-9-5-4-8-17(18)19)30-15-29-22-23(27-14-28-24(22)30)26-12-16-6-2-1-3-7-16/h1-9,13-15,20,25H,10-12H2,(H,31,32)(H,26,27,28)
InChIKeyMROLXNDSQMOXAL-UHFFFAOYSA-N
XLogP4.37
TPSA108.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(benzylamino)purin-9-yl]-4-(1H-indol-3-yl)butanoic acid?
The IUPAC name of 4-[6-(benzylamino)purin-9-yl]-4-(1H-indol-3-yl)butanoic acid (CID 91103745) is 4-[6-(benzylamino)purin-9-yl]-4-(1H-indol-3-yl)butanoic acid.
What is the SMILES notation for 4-[6-(benzylamino)purin-9-yl]-4-(1H-indol-3-yl)butanoic acid?
The canonical SMILES for 4-[6-(benzylamino)purin-9-yl]-4-(1H-indol-3-yl)butanoic acid is O=C(O)CCC(c1c[nH]c2ccccc12)n1cnc2c(NCc3ccccc3)ncnc21.
What is the InChIKey of 4-[6-(benzylamino)purin-9-yl]-4-(1H-indol-3-yl)butanoic acid?
The InChIKey is MROLXNDSQMOXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O2/c31-21(32)11-10-20(18-13-25-19-9-5-4-8-17(18)19)30-15-29-22-23(27-14-28-24(22)30)26-12-16-6-2-1-3-7-16/h1-9,13-15,20,25H,10-12H2,(H,31,32)(H,26,27,28).
What are the key properties of 4-[6-(benzylamino)purin-9-yl]-4-(1H-indol-3-yl)butanoic acid?
4-[6-(benzylamino)purin-9-yl]-4-(1H-indol-3-yl)butanoic acid has a molecular weight of 426.48 g/mol, XLogP of 4.37, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(benzylamino)purin-9-yl]-4-(1H-indol-3-yl)butanoic acid is sourced from PubChem (CID 91103745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).