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

C30H28N8S — CID 117082257

IUPAC6-N-(1-benzylpiperidin-4-yl)-2-N-quinolin-6-yl-9-thiophen-3-ylpurine-2,6-diamine
SMILESc1ccc(CN2CCC(Nc3nc(Nc4ccc5ncccc5c4)nc4c3ncn4-c3ccsc3)CC2)cc1
InChIInChI=1S/C30H28N8S/c1-2-5-21(6-3-1)18-37-14-10-23(11-15-37)33-28-27-29(38(20-32-27)25-12-16-39-19-25)36-30(35-28)34-24-8-9-26-22(17-24)7-4-13-31-26/h1-9,12-13,16-17,19-20,23H,10-11,14-15,18H2,(H2,33,34,35,36)
InChIKeyCNBHGKRMGAHVRH-UHFFFAOYSA-N
MW532.68 g/mol
LogP6.25
Rot. Bonds7

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

6-N-(1-benzylpiperidin-4-yl)-2-N-quinolin-6-yl-9-thiophen-3-ylpurine-2,6-diamine (PubChem CID 117082257) has the molecular formula C30H28N8S and a molecular weight of 532.68 g/mol. Its IUPAC name is 6-N-(1-benzylpiperidin-4-yl)-2-N-quinolin-6-yl-9-thiophen-3-ylpurine-2,6-diamine.

Molecular Properties

Compound Name6-N-(1-benzylpiperidin-4-yl)-2-N-quinolin-6-yl-9-thiophen-3-ylpurine-2,6-diamine
PubChem CID117082257
Molecular FormulaC30H28N8S
Molecular Weight532.68 g/mol
Exact Mass532.22
IUPAC Name6-N-(1-benzylpiperidin-4-yl)-2-N-quinolin-6-yl-9-thiophen-3-ylpurine-2,6-diamine
SMILESc1ccc(CN2CCC(Nc3nc(Nc4ccc5ncccc5c4)nc4c3ncn4-c3ccsc3)CC2)cc1
InChIInChI=1S/C30H28N8S/c1-2-5-21(6-3-1)18-37-14-10-23(11-15-37)33-28-27-29(38(20-32-27)25-12-16-39-19-25)36-30(35-28)34-24-8-9-26-22(17-24)7-4-13-31-26/h1-9,12-13,16-17,19-20,23H,10-11,14-15,18H2,(H2,33,34,35,36)
InChIKeyCNBHGKRMGAHVRH-UHFFFAOYSA-N
XLogP6.25
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.68
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-N-(1-benzylpiperidin-4-yl)-2-N-quinolin-6-yl-9-thiophen-3-ylpurine-2,6-diamine?
The IUPAC name of 6-N-(1-benzylpiperidin-4-yl)-2-N-quinolin-6-yl-9-thiophen-3-ylpurine-2,6-diamine (CID 117082257) is 6-N-(1-benzylpiperidin-4-yl)-2-N-quinolin-6-yl-9-thiophen-3-ylpurine-2,6-diamine.
What is the SMILES notation for 6-N-(1-benzylpiperidin-4-yl)-2-N-quinolin-6-yl-9-thiophen-3-ylpurine-2,6-diamine?
The canonical SMILES for 6-N-(1-benzylpiperidin-4-yl)-2-N-quinolin-6-yl-9-thiophen-3-ylpurine-2,6-diamine is c1ccc(CN2CCC(Nc3nc(Nc4ccc5ncccc5c4)nc4c3ncn4-c3ccsc3)CC2)cc1.
What is the InChIKey of 6-N-(1-benzylpiperidin-4-yl)-2-N-quinolin-6-yl-9-thiophen-3-ylpurine-2,6-diamine?
The InChIKey is CNBHGKRMGAHVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N8S/c1-2-5-21(6-3-1)18-37-14-10-23(11-15-37)33-28-27-29(38(20-32-27)25-12-16-39-19-25)36-30(35-28)34-24-8-9-26-22(17-24)7-4-13-31-26/h1-9,12-13,16-17,19-20,23H,10-11,14-15,18H2,(H2,33,34,35,36).
What are the key properties of 6-N-(1-benzylpiperidin-4-yl)-2-N-quinolin-6-yl-9-thiophen-3-ylpurine-2,6-diamine?
6-N-(1-benzylpiperidin-4-yl)-2-N-quinolin-6-yl-9-thiophen-3-ylpurine-2,6-diamine has a molecular weight of 532.68 g/mol, XLogP of 6.25, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(1-benzylpiperidin-4-yl)-2-N-quinolin-6-yl-9-thiophen-3-ylpurine-2,6-diamine is sourced from PubChem (CID 117082257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).