N-(1-benzylpiperidin-4-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)thieno[3,2-d]pyrimidin-4-amine

C27H31N7S — CID 122191218

IUPACN-(1-benzylpiperidin-4-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)thieno[3,2-d]pyrimidin-4-amine
SMILESc1ccc(CN2CCC(Nc3nc(N4CCN(c5ccccn5)CC4)nc4ccsc34)CC2)cc1
InChIInChI=1S/C27H31N7S/c1-2-6-21(7-3-1)20-32-13-9-22(10-14-32)29-26-25-23(11-19-35-25)30-27(31-26)34-17-15-33(16-18-34)24-8-4-5-12-28-24/h1-8,11-12,19,22H,9-10,13-18,20H2,(H,29,30,31)
InChIKeyKZDDLLVOVIMXOJ-UHFFFAOYSA-N
MW485.66 g/mol
LogP4.49
Rot. Bonds6

About N-(1-benzylpiperidin-4-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)thieno[3,2-d]pyrimidin-4-amine

N-(1-benzylpiperidin-4-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)thieno[3,2-d]pyrimidin-4-amine (PubChem CID 122191218) has the molecular formula C27H31N7S and a molecular weight of 485.66 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)thieno[3,2-d]pyrimidin-4-amine
PubChem CID122191218
Molecular FormulaC27H31N7S
Molecular Weight485.66 g/mol
Exact Mass485.24
IUPAC NameN-(1-benzylpiperidin-4-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)thieno[3,2-d]pyrimidin-4-amine
SMILESc1ccc(CN2CCC(Nc3nc(N4CCN(c5ccccn5)CC4)nc4ccsc34)CC2)cc1
InChIInChI=1S/C27H31N7S/c1-2-6-21(7-3-1)20-32-13-9-22(10-14-32)29-26-25-23(11-19-35-25)30-27(31-26)34-17-15-33(16-18-34)24-8-4-5-12-28-24/h1-8,11-12,19,22H,9-10,13-18,20H2,(H,29,30,31)
InChIKeyKZDDLLVOVIMXOJ-UHFFFAOYSA-N
XLogP4.49
TPSA60.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.66
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(1-benzylpiperidin-4-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)thieno[3,2-d]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)thieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)thieno[3,2-d]pyrimidin-4-amine (CID 122191218) is N-(1-benzylpiperidin-4-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)thieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)thieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)thieno[3,2-d]pyrimidin-4-amine is c1ccc(CN2CCC(Nc3nc(N4CCN(c5ccccn5)CC4)nc4ccsc34)CC2)cc1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)thieno[3,2-d]pyrimidin-4-amine?
The InChIKey is KZDDLLVOVIMXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7S/c1-2-6-21(7-3-1)20-32-13-9-22(10-14-32)29-26-25-23(11-19-35-25)30-27(31-26)34-17-15-33(16-18-34)24-8-4-5-12-28-24/h1-8,11-12,19,22H,9-10,13-18,20H2,(H,29,30,31).
What are the key properties of N-(1-benzylpiperidin-4-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)thieno[3,2-d]pyrimidin-4-amine?
N-(1-benzylpiperidin-4-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 485.66 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 122191218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).