4-[2,6-bis(3-methylmorpholin-4-yl)-7H-purin-8-yl]-1H-indole-6-carboxylic acid

C24H27N7O4 — CID 121331899

IUPAC4-[2,6-bis(3-methylmorpholin-4-yl)-7H-purin-8-yl]-1H-indole-6-carboxylic acid
SMILESCC1COCCN1c1nc(N2CCOCC2C)c2[nH]c(-c3cc(C(=O)O)cc4[nH]ccc34)nc2n1
InChIInChI=1S/C24H27N7O4/c1-13-11-34-7-5-30(13)22-19-21(28-24(29-22)31-6-8-35-12-14(31)2)27-20(26-19)17-9-15(23(32)33)10-18-16(17)3-4-25-18/h3-4,9-10,13-14,25H,5-8,11-12H2,1-2H3,(H,32,33)(H,26,27,28,29)
InChIKeyIMUKWHKNZCANRB-UHFFFAOYSA-N
MW477.53 g/mol
LogP2.65
Rot. Bonds4

About 4-[2,6-bis(3-methylmorpholin-4-yl)-7H-purin-8-yl]-1H-indole-6-carboxylic acid

4-[2,6-bis(3-methylmorpholin-4-yl)-7H-purin-8-yl]-1H-indole-6-carboxylic acid (PubChem CID 121331899) has the molecular formula C24H27N7O4 and a molecular weight of 477.53 g/mol. Its IUPAC name is 4-[2,6-bis(3-methylmorpholin-4-yl)-7H-purin-8-yl]-1H-indole-6-carboxylic acid.

Molecular Properties

Compound Name4-[2,6-bis(3-methylmorpholin-4-yl)-7H-purin-8-yl]-1H-indole-6-carboxylic acid
PubChem CID121331899
Molecular FormulaC24H27N7O4
Molecular Weight477.53 g/mol
Exact Mass477.21
IUPAC Name4-[2,6-bis(3-methylmorpholin-4-yl)-7H-purin-8-yl]-1H-indole-6-carboxylic acid
SMILESCC1COCCN1c1nc(N2CCOCC2C)c2[nH]c(-c3cc(C(=O)O)cc4[nH]ccc34)nc2n1
InChIInChI=1S/C24H27N7O4/c1-13-11-34-7-5-30(13)22-19-21(28-24(29-22)31-6-8-35-12-14(31)2)27-20(26-19)17-9-15(23(32)33)10-18-16(17)3-4-25-18/h3-4,9-10,13-14,25H,5-8,11-12H2,1-2H3,(H,32,33)(H,26,27,28,29)
InChIKeyIMUKWHKNZCANRB-UHFFFAOYSA-N
XLogP2.65
TPSA132.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.53
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2,6-bis(3-methylmorpholin-4-yl)-7H-purin-8-yl]-1H-indole-6-carboxylic acid?
The IUPAC name of 4-[2,6-bis(3-methylmorpholin-4-yl)-7H-purin-8-yl]-1H-indole-6-carboxylic acid (CID 121331899) is 4-[2,6-bis(3-methylmorpholin-4-yl)-7H-purin-8-yl]-1H-indole-6-carboxylic acid.
What is the SMILES notation for 4-[2,6-bis(3-methylmorpholin-4-yl)-7H-purin-8-yl]-1H-indole-6-carboxylic acid?
The canonical SMILES for 4-[2,6-bis(3-methylmorpholin-4-yl)-7H-purin-8-yl]-1H-indole-6-carboxylic acid is CC1COCCN1c1nc(N2CCOCC2C)c2[nH]c(-c3cc(C(=O)O)cc4[nH]ccc34)nc2n1.
What is the InChIKey of 4-[2,6-bis(3-methylmorpholin-4-yl)-7H-purin-8-yl]-1H-indole-6-carboxylic acid?
The InChIKey is IMUKWHKNZCANRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O4/c1-13-11-34-7-5-30(13)22-19-21(28-24(29-22)31-6-8-35-12-14(31)2)27-20(26-19)17-9-15(23(32)33)10-18-16(17)3-4-25-18/h3-4,9-10,13-14,25H,5-8,11-12H2,1-2H3,(H,32,33)(H,26,27,28,29).
What are the key properties of 4-[2,6-bis(3-methylmorpholin-4-yl)-7H-purin-8-yl]-1H-indole-6-carboxylic acid?
4-[2,6-bis(3-methylmorpholin-4-yl)-7H-purin-8-yl]-1H-indole-6-carboxylic acid has a molecular weight of 477.53 g/mol, XLogP of 2.65, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-bis(3-methylmorpholin-4-yl)-7H-purin-8-yl]-1H-indole-6-carboxylic acid is sourced from PubChem (CID 121331899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).