2-N-(1-benzylpiperidin-4-yl)-6-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurine-2,6-diamine

C31H34N8OS — CID 117079349

IUPAC2-N-(1-benzylpiperidin-4-yl)-6-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurine-2,6-diamine
SMILESc1ccc(CN2CCC(Nc3nc(Nc4ccc(N5CCOCC5)cc4)c4ncn(-c5ccsc5)c4n3)CC2)cc1
InChIInChI=1S/C31H34N8OS/c1-2-4-23(5-3-1)20-37-13-10-25(11-14-37)34-31-35-29(28-30(36-31)39(22-32-28)27-12-19-41-21-27)33-24-6-8-26(9-7-24)38-15-17-40-18-16-38/h1-9,12,19,21-22,25H,10-11,13-18,20H2,(H2,33,34,35,36)
InChIKeyWTGRGAQIPBMBDR-UHFFFAOYSA-N
MW566.74 g/mol
LogP5.53
Rot. Bonds8

About 2-N-(1-benzylpiperidin-4-yl)-6-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurine-2,6-diamine

2-N-(1-benzylpiperidin-4-yl)-6-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurine-2,6-diamine (PubChem CID 117079349) has the molecular formula C31H34N8OS and a molecular weight of 566.74 g/mol. Its IUPAC name is 2-N-(1-benzylpiperidin-4-yl)-6-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurine-2,6-diamine.

Molecular Properties

Compound Name2-N-(1-benzylpiperidin-4-yl)-6-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurine-2,6-diamine
PubChem CID117079349
Molecular FormulaC31H34N8OS
Molecular Weight566.74 g/mol
Exact Mass566.26
IUPAC Name2-N-(1-benzylpiperidin-4-yl)-6-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurine-2,6-diamine
SMILESc1ccc(CN2CCC(Nc3nc(Nc4ccc(N5CCOCC5)cc4)c4ncn(-c5ccsc5)c4n3)CC2)cc1
InChIInChI=1S/C31H34N8OS/c1-2-4-23(5-3-1)20-37-13-10-25(11-14-37)34-31-35-29(28-30(36-31)39(22-32-28)27-12-19-41-21-27)33-24-6-8-26(9-7-24)38-15-17-40-18-16-38/h1-9,12,19,21-22,25H,10-11,13-18,20H2,(H2,33,34,35,36)
InChIKeyWTGRGAQIPBMBDR-UHFFFAOYSA-N
XLogP5.53
TPSA83.37 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.74
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-(1-benzylpiperidin-4-yl)-6-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurine-2,6-diamine?
The IUPAC name of 2-N-(1-benzylpiperidin-4-yl)-6-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurine-2,6-diamine (CID 117079349) is 2-N-(1-benzylpiperidin-4-yl)-6-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurine-2,6-diamine.
What is the SMILES notation for 2-N-(1-benzylpiperidin-4-yl)-6-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurine-2,6-diamine?
The canonical SMILES for 2-N-(1-benzylpiperidin-4-yl)-6-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurine-2,6-diamine is c1ccc(CN2CCC(Nc3nc(Nc4ccc(N5CCOCC5)cc4)c4ncn(-c5ccsc5)c4n3)CC2)cc1.
What is the InChIKey of 2-N-(1-benzylpiperidin-4-yl)-6-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurine-2,6-diamine?
The InChIKey is WTGRGAQIPBMBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N8OS/c1-2-4-23(5-3-1)20-37-13-10-25(11-14-37)34-31-35-29(28-30(36-31)39(22-32-28)27-12-19-41-21-27)33-24-6-8-26(9-7-24)38-15-17-40-18-16-38/h1-9,12,19,21-22,25H,10-11,13-18,20H2,(H2,33,34,35,36).
What are the key properties of 2-N-(1-benzylpiperidin-4-yl)-6-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurine-2,6-diamine?
2-N-(1-benzylpiperidin-4-yl)-6-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurine-2,6-diamine has a molecular weight of 566.74 g/mol, XLogP of 5.53, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1-benzylpiperidin-4-yl)-6-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurine-2,6-diamine is sourced from PubChem (CID 117079349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).