3-[9-[1-[[4-(dimethylamino)naphthalen-1-yl]methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenol

C33H37N7O2 — CID 25073389

IUPAC3-[9-[1-[[4-(dimethylamino)naphthalen-1-yl]methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenol
SMILESCN(C)c1ccc(CN2CCC(n3cnc4c(N5CCOCC5)nc(-c5cccc(O)c5)nc43)CC2)c2ccccc12
InChIInChI=1S/C33H37N7O2/c1-37(2)29-11-10-24(27-8-3-4-9-28(27)29)21-38-14-12-25(13-15-38)40-22-34-30-32(39-16-18-42-19-17-39)35-31(36-33(30)40)23-6-5-7-26(41)20-23/h3-11,20,22,25,41H,12-19,21H2,1-2H3
InChIKeyKBSOJRPOJZQBJK-UHFFFAOYSA-N
MW563.71 g/mol
LogP5.09
Rot. Bonds6

About 3-[9-[1-[[4-(dimethylamino)naphthalen-1-yl]methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenol

3-[9-[1-[[4-(dimethylamino)naphthalen-1-yl]methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenol (PubChem CID 25073389) has the molecular formula C33H37N7O2 and a molecular weight of 563.71 g/mol. Its IUPAC name is 3-[9-[1-[[4-(dimethylamino)naphthalen-1-yl]methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenol.

Molecular Properties

Compound Name3-[9-[1-[[4-(dimethylamino)naphthalen-1-yl]methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenol
PubChem CID25073389
Molecular FormulaC33H37N7O2
Molecular Weight563.71 g/mol
Exact Mass563.30
IUPAC Name3-[9-[1-[[4-(dimethylamino)naphthalen-1-yl]methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenol
SMILESCN(C)c1ccc(CN2CCC(n3cnc4c(N5CCOCC5)nc(-c5cccc(O)c5)nc43)CC2)c2ccccc12
InChIInChI=1S/C33H37N7O2/c1-37(2)29-11-10-24(27-8-3-4-9-28(27)29)21-38-14-12-25(13-15-38)40-22-34-30-32(39-16-18-42-19-17-39)35-31(36-33(30)40)23-6-5-7-26(41)20-23/h3-11,20,22,25,41H,12-19,21H2,1-2H3
InChIKeyKBSOJRPOJZQBJK-UHFFFAOYSA-N
XLogP5.09
TPSA82.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.71
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[9-[1-[[4-(dimethylamino)naphthalen-1-yl]methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenol?
The IUPAC name of 3-[9-[1-[[4-(dimethylamino)naphthalen-1-yl]methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenol (CID 25073389) is 3-[9-[1-[[4-(dimethylamino)naphthalen-1-yl]methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenol.
What is the SMILES notation for 3-[9-[1-[[4-(dimethylamino)naphthalen-1-yl]methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenol?
The canonical SMILES for 3-[9-[1-[[4-(dimethylamino)naphthalen-1-yl]methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenol is CN(C)c1ccc(CN2CCC(n3cnc4c(N5CCOCC5)nc(-c5cccc(O)c5)nc43)CC2)c2ccccc12.
What is the InChIKey of 3-[9-[1-[[4-(dimethylamino)naphthalen-1-yl]methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenol?
The InChIKey is KBSOJRPOJZQBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N7O2/c1-37(2)29-11-10-24(27-8-3-4-9-28(27)29)21-38-14-12-25(13-15-38)40-22-34-30-32(39-16-18-42-19-17-39)35-31(36-33(30)40)23-6-5-7-26(41)20-23/h3-11,20,22,25,41H,12-19,21H2,1-2H3.
What are the key properties of 3-[9-[1-[[4-(dimethylamino)naphthalen-1-yl]methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenol?
3-[9-[1-[[4-(dimethylamino)naphthalen-1-yl]methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenol has a molecular weight of 563.71 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[1-[[4-(dimethylamino)naphthalen-1-yl]methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenol is sourced from PubChem (CID 25073389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).