N-(1-benzylpiperidin-4-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-thiophen-3-ylpurin-6-amine

C30H33N9S — CID 117083905

IUPACN-(1-benzylpiperidin-4-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-thiophen-3-ylpurin-6-amine
SMILESc1ccc(CN2CCC(Nc3nc(N4CCN(c5ccccn5)CC4)nc4c3ncn4-c3ccsc3)CC2)cc1
InChIInChI=1S/C30H33N9S/c1-2-6-23(7-3-1)20-36-13-9-24(10-14-36)33-28-27-29(39(22-32-27)25-11-19-40-21-25)35-30(34-28)38-17-15-37(16-18-38)26-8-4-5-12-31-26/h1-8,11-12,19,21-22,24H,9-10,13-18,20H2,(H,33,34,35)
InChIKeyDQOKPTWJPXMWES-UHFFFAOYSA-N
MW551.72 g/mol
LogP4.68
Rot. Bonds7

About N-(1-benzylpiperidin-4-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-thiophen-3-ylpurin-6-amine

N-(1-benzylpiperidin-4-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-thiophen-3-ylpurin-6-amine (PubChem CID 117083905) has the molecular formula C30H33N9S and a molecular weight of 551.72 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-thiophen-3-ylpurin-6-amine.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-thiophen-3-ylpurin-6-amine
PubChem CID117083905
Molecular FormulaC30H33N9S
Molecular Weight551.72 g/mol
Exact Mass551.26
IUPAC NameN-(1-benzylpiperidin-4-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-thiophen-3-ylpurin-6-amine
SMILESc1ccc(CN2CCC(Nc3nc(N4CCN(c5ccccn5)CC4)nc4c3ncn4-c3ccsc3)CC2)cc1
InChIInChI=1S/C30H33N9S/c1-2-6-23(7-3-1)20-36-13-9-24(10-14-36)33-28-27-29(39(22-32-27)25-11-19-40-21-25)35-30(34-28)38-17-15-37(16-18-38)26-8-4-5-12-31-26/h1-8,11-12,19,21-22,24H,9-10,13-18,20H2,(H,33,34,35)
InChIKeyDQOKPTWJPXMWES-UHFFFAOYSA-N
XLogP4.68
TPSA78.24 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.72
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-thiophen-3-ylpurin-6-amine?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-thiophen-3-ylpurin-6-amine (CID 117083905) is N-(1-benzylpiperidin-4-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-thiophen-3-ylpurin-6-amine.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-thiophen-3-ylpurin-6-amine?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-thiophen-3-ylpurin-6-amine is c1ccc(CN2CCC(Nc3nc(N4CCN(c5ccccn5)CC4)nc4c3ncn4-c3ccsc3)CC2)cc1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-thiophen-3-ylpurin-6-amine?
The InChIKey is DQOKPTWJPXMWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N9S/c1-2-6-23(7-3-1)20-36-13-9-24(10-14-36)33-28-27-29(39(22-32-27)25-11-19-40-21-25)35-30(34-28)38-17-15-37(16-18-38)26-8-4-5-12-31-26/h1-8,11-12,19,21-22,24H,9-10,13-18,20H2,(H,33,34,35).
What are the key properties of N-(1-benzylpiperidin-4-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-thiophen-3-ylpurin-6-amine?
N-(1-benzylpiperidin-4-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-thiophen-3-ylpurin-6-amine has a molecular weight of 551.72 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-thiophen-3-ylpurin-6-amine is sourced from PubChem (CID 117083905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).