[3-[9-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol

C33H43N7O3 — CID 46190736

IUPAC[3-[9-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol
SMILESCN(C)CCCOc1ccc(CN2CCC(n3cnc4c(N5CCOCC5)nc(-c5cccc(CO)c5)nc43)CC2)cc1
InChIInChI=1S/C33H43N7O3/c1-37(2)13-4-18-43-29-9-7-25(8-10-29)22-38-14-11-28(12-15-38)40-24-34-30-32(39-16-19-42-20-17-39)35-31(36-33(30)40)27-6-3-5-26(21-27)23-41/h3,5-10,21,24,28,41H,4,11-20,22-23H2,1-2H3
InChIKeyPPKZLTMKAKJNMK-UHFFFAOYSA-N
MW585.75 g/mol
LogP3.99
Rot. Bonds11

About [3-[9-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol

[3-[9-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol (PubChem CID 46190736) has the molecular formula C33H43N7O3 and a molecular weight of 585.75 g/mol. Its IUPAC name is [3-[9-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol.

Molecular Properties

Compound Name[3-[9-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol
PubChem CID46190736
Molecular FormulaC33H43N7O3
Molecular Weight585.75 g/mol
Exact Mass585.34
IUPAC Name[3-[9-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol
SMILESCN(C)CCCOc1ccc(CN2CCC(n3cnc4c(N5CCOCC5)nc(-c5cccc(CO)c5)nc43)CC2)cc1
InChIInChI=1S/C33H43N7O3/c1-37(2)13-4-18-43-29-9-7-25(8-10-29)22-38-14-11-28(12-15-38)40-24-34-30-32(39-16-19-42-20-17-39)35-31(36-33(30)40)27-6-3-5-26(21-27)23-41/h3,5-10,21,24,28,41H,4,11-20,22-23H2,1-2H3
InChIKeyPPKZLTMKAKJNMK-UHFFFAOYSA-N
XLogP3.99
TPSA92.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.75
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[9-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol?
The IUPAC name of [3-[9-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol (CID 46190736) is [3-[9-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol.
What is the SMILES notation for [3-[9-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol?
The canonical SMILES for [3-[9-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol is CN(C)CCCOc1ccc(CN2CCC(n3cnc4c(N5CCOCC5)nc(-c5cccc(CO)c5)nc43)CC2)cc1.
What is the InChIKey of [3-[9-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol?
The InChIKey is PPKZLTMKAKJNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N7O3/c1-37(2)13-4-18-43-29-9-7-25(8-10-29)22-38-14-11-28(12-15-38)40-24-34-30-32(39-16-19-42-20-17-39)35-31(36-33(30)40)27-6-3-5-26(21-27)23-41/h3,5-10,21,24,28,41H,4,11-20,22-23H2,1-2H3.
What are the key properties of [3-[9-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol?
[3-[9-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol has a molecular weight of 585.75 g/mol, XLogP of 3.99, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[9-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol is sourced from PubChem (CID 46190736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).