N-[2-(1H-indol-3-yl)ethyl]-2-(5-methyl-3-pyridinyl)-9-propan-2-ylpurin-6-amine

C24H25N7 — CID 46216378

IUPACN-[2-(1H-indol-3-yl)ethyl]-2-(5-methyl-3-pyridinyl)-9-propan-2-ylpurin-6-amine
SMILESCc1cncc(-c2nc(NCCc3c[nH]c4ccccc34)c3ncn(C(C)C)c3n2)c1
InChIInChI=1S/C24H25N7/c1-15(2)31-14-28-21-23(26-9-8-17-13-27-20-7-5-4-6-19(17)20)29-22(30-24(21)31)18-10-16(3)11-25-12-18/h4-7,10-15,27H,8-9H2,1-3H3,(H,26,29,30)
InChIKeyABXIUYMKZDZUDC-UHFFFAOYSA-N
MW411.51 g/mol
LogP4.91
Rot. Bonds6

About N-[2-(1H-indol-3-yl)ethyl]-2-(5-methyl-3-pyridinyl)-9-propan-2-ylpurin-6-amine

N-[2-(1H-indol-3-yl)ethyl]-2-(5-methyl-3-pyridinyl)-9-propan-2-ylpurin-6-amine (PubChem CID 46216378) has the molecular formula C24H25N7 and a molecular weight of 411.51 g/mol. Its IUPAC name is N-[2-(1H-indol-3-yl)ethyl]-2-(5-methyl-3-pyridinyl)-9-propan-2-ylpurin-6-amine.

Molecular Properties

Compound NameN-[2-(1H-indol-3-yl)ethyl]-2-(5-methyl-3-pyridinyl)-9-propan-2-ylpurin-6-amine
PubChem CID46216378
Molecular FormulaC24H25N7
Molecular Weight411.51 g/mol
Exact Mass411.22
IUPAC NameN-[2-(1H-indol-3-yl)ethyl]-2-(5-methyl-3-pyridinyl)-9-propan-2-ylpurin-6-amine
SMILESCc1cncc(-c2nc(NCCc3c[nH]c4ccccc34)c3ncn(C(C)C)c3n2)c1
InChIInChI=1S/C24H25N7/c1-15(2)31-14-28-21-23(26-9-8-17-13-27-20-7-5-4-6-19(17)20)29-22(30-24(21)31)18-10-16(3)11-25-12-18/h4-7,10-15,27H,8-9H2,1-3H3,(H,26,29,30)
InChIKeyABXIUYMKZDZUDC-UHFFFAOYSA-N
XLogP4.91
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2-(1H-indol-3-yl)ethyl]-2-(5-methyl-3-pyridinyl)-9-propan-2-ylpurin-6-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-[2-(1H-indol-3-yl)ethyl]-2-(5-methyl-3-pyridinyl)-9-propan-2-ylpurin-6-amine?
The IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-2-(5-methyl-3-pyridinyl)-9-propan-2-ylpurin-6-amine (CID 46216378) is N-[2-(1H-indol-3-yl)ethyl]-2-(5-methyl-3-pyridinyl)-9-propan-2-ylpurin-6-amine.
What is the SMILES notation for N-[2-(1H-indol-3-yl)ethyl]-2-(5-methyl-3-pyridinyl)-9-propan-2-ylpurin-6-amine?
The canonical SMILES for N-[2-(1H-indol-3-yl)ethyl]-2-(5-methyl-3-pyridinyl)-9-propan-2-ylpurin-6-amine is Cc1cncc(-c2nc(NCCc3c[nH]c4ccccc34)c3ncn(C(C)C)c3n2)c1.
What is the InChIKey of N-[2-(1H-indol-3-yl)ethyl]-2-(5-methyl-3-pyridinyl)-9-propan-2-ylpurin-6-amine?
The InChIKey is ABXIUYMKZDZUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7/c1-15(2)31-14-28-21-23(26-9-8-17-13-27-20-7-5-4-6-19(17)20)29-22(30-24(21)31)18-10-16(3)11-25-12-18/h4-7,10-15,27H,8-9H2,1-3H3,(H,26,29,30).
What are the key properties of N-[2-(1H-indol-3-yl)ethyl]-2-(5-methyl-3-pyridinyl)-9-propan-2-ylpurin-6-amine?
N-[2-(1H-indol-3-yl)ethyl]-2-(5-methyl-3-pyridinyl)-9-propan-2-ylpurin-6-amine has a molecular weight of 411.51 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-indol-3-yl)ethyl]-2-(5-methyl-3-pyridinyl)-9-propan-2-ylpurin-6-amine is sourced from PubChem (CID 46216378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).