3-[4-[[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]methyl]phenyl]-3-piperidin-1-ylpropanamide

C30H35N7O3 — CID 68731809

IUPAC3-[4-[[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]methyl]phenyl]-3-piperidin-1-ylpropanamide
SMILESNC(=O)CC(c1ccc(Cn2cnc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)cc1)N1CCCCC1
InChIInChI=1S/C30H35N7O3/c31-26(39)18-25(35-11-2-1-3-12-35)22-9-7-21(8-10-22)19-37-20-32-28-27(23-5-4-6-24(38)17-23)33-30(34-29(28)37)36-13-15-40-16-14-36/h4-10,17,20,25,38H,1-3,11-16,18-19H2,(H2,31,39)
InChIKeyVPOQTHJTJHPDNR-UHFFFAOYSA-N
MW541.66 g/mol
LogP3.49
Rot. Bonds8

About 3-[4-[[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]methyl]phenyl]-3-piperidin-1-ylpropanamide

3-[4-[[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]methyl]phenyl]-3-piperidin-1-ylpropanamide (PubChem CID 68731809) has the molecular formula C30H35N7O3 and a molecular weight of 541.66 g/mol. Its IUPAC name is 3-[4-[[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]methyl]phenyl]-3-piperidin-1-ylpropanamide.

Molecular Properties

Compound Name3-[4-[[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]methyl]phenyl]-3-piperidin-1-ylpropanamide
PubChem CID68731809
Molecular FormulaC30H35N7O3
Molecular Weight541.66 g/mol
Exact Mass541.28
IUPAC Name3-[4-[[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]methyl]phenyl]-3-piperidin-1-ylpropanamide
SMILESNC(=O)CC(c1ccc(Cn2cnc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)cc1)N1CCCCC1
InChIInChI=1S/C30H35N7O3/c31-26(39)18-25(35-11-2-1-3-12-35)22-9-7-21(8-10-22)19-37-20-32-28-27(23-5-4-6-24(38)17-23)33-30(34-29(28)37)36-13-15-40-16-14-36/h4-10,17,20,25,38H,1-3,11-16,18-19H2,(H2,31,39)
InChIKeyVPOQTHJTJHPDNR-UHFFFAOYSA-N
XLogP3.49
TPSA122.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.66
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]propanamide
CID 90736300
3-[9-(2-hydroxyethyl)-2-morpholin-4-ylpurin-6-yl]phenol
CID 44608912
3-[9-[2-(diethylamino)ethyl]-2-morpholin-4-ylpurin-6-yl]phenol
CID 25256551
3-[9-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-morpholin-4-ylpurin-6-yl]phenol
CID 25255155
5-(9-benzyl-2-morpholin-4-ylpurin-6-yl)pyrimidin-2-amine
CID 59588823
ethyl 2-[2-chloro-6-(3-hydroxyphenyl)purin-9-yl]acetate;ethyl 2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]acetate;morpholine
CID 158240757
3-[2-morpholin-4-yl-9-[[3-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methyl]purin-6-yl]phenol
CID 143785478
3-[2-morpholin-4-yl-9-(oxolan-3-yl)purin-6-yl]phenol
CID 25256550
4-[9-benzyl-6-(1H-inden-4-yl)purin-2-yl]morpholine;2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]-1-(4-methylpiperazin-1-yl)ethanone;4-[6-(1H-inden-4-yl)-9-(2-methoxyethyl)purin-2-yl]morpholine;4-[6-(1H-inden-4-yl)-9-(1-phenylethyl)purin-2-yl]morpholine
CID 123135964
4-[9-benzyl-6-(1H-inden-4-yl)purin-2-yl]morpholine;2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]-1-(4-methylpiperazin-1-yl)ethanone;4-[6-(1H-inden-4-yl)-9-(2-methoxyethyl)purin-2-yl]morpholine;4-[6-(1H-inden-4-yl)-9-(1-phenylethyl)purin-2-yl]morpholine;4-[6-(1H-inden-4-yl)-9-prop-2-ynylpurin-2-yl]morpholine
CID 160726355
4-[9-[(3-ethylphenyl)methyl]-6-(1H-indol-6-yl)purin-2-yl]morpholine
CID 58102423
[4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]phenyl]-methoxymethanol
CID 143924348

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]methyl]phenyl]-3-piperidin-1-ylpropanamide?
The IUPAC name of 3-[4-[[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]methyl]phenyl]-3-piperidin-1-ylpropanamide (CID 68731809) is 3-[4-[[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]methyl]phenyl]-3-piperidin-1-ylpropanamide.
What is the SMILES notation for 3-[4-[[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]methyl]phenyl]-3-piperidin-1-ylpropanamide?
The canonical SMILES for 3-[4-[[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]methyl]phenyl]-3-piperidin-1-ylpropanamide is NC(=O)CC(c1ccc(Cn2cnc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)cc1)N1CCCCC1.
What is the InChIKey of 3-[4-[[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]methyl]phenyl]-3-piperidin-1-ylpropanamide?
The InChIKey is VPOQTHJTJHPDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O3/c31-26(39)18-25(35-11-2-1-3-12-35)22-9-7-21(8-10-22)19-37-20-32-28-27(23-5-4-6-24(38)17-23)33-30(34-29(28)37)36-13-15-40-16-14-36/h4-10,17,20,25,38H,1-3,11-16,18-19H2,(H2,31,39).
What are the key properties of 3-[4-[[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]methyl]phenyl]-3-piperidin-1-ylpropanamide?
3-[4-[[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]methyl]phenyl]-3-piperidin-1-ylpropanamide has a molecular weight of 541.66 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]methyl]phenyl]-3-piperidin-1-ylpropanamide is sourced from PubChem (CID 68731809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).