4-[6-(1H-indol-5-yl)-9-[(3-methylphenyl)methyl]purin-2-yl]morpholine;3-[2-morpholin-4-yl-9-(naphthalen-2-ylmethyl)purin-6-yl]phenol

C51H47N11O3 — CID 123828189

IUPAC4-[6-(1H-indol-5-yl)-9-[(3-methylphenyl)methyl]purin-2-yl]morpholine;3-[2-morpholin-4-yl-9-(naphthalen-2-ylmethyl)purin-6-yl]phenol
SMILESCc1cccc(Cn2cnc3c(-c4ccc5[nH]ccc5c4)nc(N4CCOCC4)nc32)c1.Oc1cccc(-c2nc(N3CCOCC3)nc3c2ncn3Cc2ccc3ccccc3c2)c1
InChIInChI=1S/C26H23N5O2.C25H24N6O/c32-22-7-3-6-21(15-22)23-24-25(29-26(28-23)30-10-12-33-13-11-30)31(17-27-24)16-18-8-9-19-4-1-2-5-20(19)14-18;1-17-3-2-4-18(13-17)15-31-16-27-23-22(20-5-6-21-19(14-20)7-8-26-21)28-25(29-24(23)31)30-9-11-32-12-10-30/h1-9,14-15,17,32H,10-13,16H2;2-8,13-14,16,26H,9-12,15H2,1H3
InChIKeyOXUIGHDUYAWQBM-UHFFFAOYSA-N
MW862.01 g/mol
LogP8.40
Rot. Bonds8

About 4-[6-(1H-indol-5-yl)-9-[(3-methylphenyl)methyl]purin-2-yl]morpholine;3-[2-morpholin-4-yl-9-(naphthalen-2-ylmethyl)purin-6-yl]phenol

4-[6-(1H-indol-5-yl)-9-[(3-methylphenyl)methyl]purin-2-yl]morpholine;3-[2-morpholin-4-yl-9-(naphthalen-2-ylmethyl)purin-6-yl]phenol (PubChem CID 123828189) has the molecular formula C51H47N11O3 and a molecular weight of 862.01 g/mol. Its IUPAC name is 4-[6-(1H-indol-5-yl)-9-[(3-methylphenyl)methyl]purin-2-yl]morpholine;3-[2-morpholin-4-yl-9-(naphthalen-2-ylmethyl)purin-6-yl]phenol.

Molecular Properties

Compound Name4-[6-(1H-indol-5-yl)-9-[(3-methylphenyl)methyl]purin-2-yl]morpholine;3-[2-morpholin-4-yl-9-(naphthalen-2-ylmethyl)purin-6-yl]phenol
PubChem CID123828189
Molecular FormulaC51H47N11O3
Molecular Weight862.01 g/mol
Exact Mass861.39
IUPAC Name4-[6-(1H-indol-5-yl)-9-[(3-methylphenyl)methyl]purin-2-yl]morpholine;3-[2-morpholin-4-yl-9-(naphthalen-2-ylmethyl)purin-6-yl]phenol
SMILESCc1cccc(Cn2cnc3c(-c4ccc5[nH]ccc5c4)nc(N4CCOCC4)nc32)c1.Oc1cccc(-c2nc(N3CCOCC3)nc3c2ncn3Cc2ccc3ccccc3c2)c1
InChIInChI=1S/C26H23N5O2.C25H24N6O/c32-22-7-3-6-21(15-22)23-24-25(29-26(28-23)30-10-12-33-13-11-30)31(17-27-24)16-18-8-9-19-4-1-2-5-20(19)14-18;1-17-3-2-4-18(13-17)15-31-16-27-23-22(20-5-6-21-19(14-20)7-8-26-21)28-25(29-24(23)31)30-9-11-32-12-10-30/h1-9,14-15,17,32H,10-13,16H2;2-8,13-14,16,26H,9-12,15H2,1H3
InChIKeyOXUIGHDUYAWQBM-UHFFFAOYSA-N
XLogP8.40
TPSA148.16 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500862.01
LogP ≤ 58.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 4-[6-(1H-indol-5-yl)-9-[(3-methylphenyl)methyl]purin-2-yl]morpholine;3-[2-morpholin-4-yl-9-(naphthalen-2-ylmethyl)purin-6-yl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(1H-indol-5-yl)-9-[(3-methylphenyl)methyl]purin-2-yl]morpholine;3-[2-morpholin-4-yl-9-(naphthalen-2-ylmethyl)purin-6-yl]phenol?
The IUPAC name of 4-[6-(1H-indol-5-yl)-9-[(3-methylphenyl)methyl]purin-2-yl]morpholine;3-[2-morpholin-4-yl-9-(naphthalen-2-ylmethyl)purin-6-yl]phenol (CID 123828189) is 4-[6-(1H-indol-5-yl)-9-[(3-methylphenyl)methyl]purin-2-yl]morpholine;3-[2-morpholin-4-yl-9-(naphthalen-2-ylmethyl)purin-6-yl]phenol.
What is the SMILES notation for 4-[6-(1H-indol-5-yl)-9-[(3-methylphenyl)methyl]purin-2-yl]morpholine;3-[2-morpholin-4-yl-9-(naphthalen-2-ylmethyl)purin-6-yl]phenol?
The canonical SMILES for 4-[6-(1H-indol-5-yl)-9-[(3-methylphenyl)methyl]purin-2-yl]morpholine;3-[2-morpholin-4-yl-9-(naphthalen-2-ylmethyl)purin-6-yl]phenol is Cc1cccc(Cn2cnc3c(-c4ccc5[nH]ccc5c4)nc(N4CCOCC4)nc32)c1.Oc1cccc(-c2nc(N3CCOCC3)nc3c2ncn3Cc2ccc3ccccc3c2)c1.
What is the InChIKey of 4-[6-(1H-indol-5-yl)-9-[(3-methylphenyl)methyl]purin-2-yl]morpholine;3-[2-morpholin-4-yl-9-(naphthalen-2-ylmethyl)purin-6-yl]phenol?
The InChIKey is OXUIGHDUYAWQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O2.C25H24N6O/c32-22-7-3-6-21(15-22)23-24-25(29-26(28-23)30-10-12-33-13-11-30)31(17-27-24)16-18-8-9-19-4-1-2-5-20(19)14-18;1-17-3-2-4-18(13-17)15-31-16-27-23-22(20-5-6-21-19(14-20)7-8-26-21)28-25(29-24(23)31)30-9-11-32-12-10-30/h1-9,14-15,17,32H,10-13,16H2;2-8,13-14,16,26H,9-12,15H2,1H3.
What are the key properties of 4-[6-(1H-indol-5-yl)-9-[(3-methylphenyl)methyl]purin-2-yl]morpholine;3-[2-morpholin-4-yl-9-(naphthalen-2-ylmethyl)purin-6-yl]phenol?
4-[6-(1H-indol-5-yl)-9-[(3-methylphenyl)methyl]purin-2-yl]morpholine;3-[2-morpholin-4-yl-9-(naphthalen-2-ylmethyl)purin-6-yl]phenol has a molecular weight of 862.01 g/mol, XLogP of 8.40, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(1H-indol-5-yl)-9-[(3-methylphenyl)methyl]purin-2-yl]morpholine;3-[2-morpholin-4-yl-9-(naphthalen-2-ylmethyl)purin-6-yl]phenol is sourced from PubChem (CID 123828189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).