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

C23H22IN7 — CID 70875118

IUPACN-[2-(5-iodo-1H-indol-3-yl)ethyl]-9-propan-2-yl-2-pyridin-3-ylpurin-6-amine
SMILESCC(C)n1cnc2c(NCCc3c[nH]c4ccc(I)cc34)nc(-c3cccnc3)nc21
InChIInChI=1S/C23H22IN7/c1-14(2)31-13-28-20-22(29-21(30-23(20)31)16-4-3-8-25-11-16)26-9-7-15-12-27-19-6-5-17(24)10-18(15)19/h3-6,8,10-14,27H,7,9H2,1-2H3,(H,26,29,30)
InChIKeyMXSPBKXSCGOSGW-UHFFFAOYSA-N
MW523.38 g/mol
LogP5.21
Rot. Bonds6

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

N-[2-(5-iodo-1H-indol-3-yl)ethyl]-9-propan-2-yl-2-pyridin-3-ylpurin-6-amine (PubChem CID 70875118) has the molecular formula C23H22IN7 and a molecular weight of 523.38 g/mol. Its IUPAC name is N-[2-(5-iodo-1H-indol-3-yl)ethyl]-9-propan-2-yl-2-pyridin-3-ylpurin-6-amine.

Molecular Properties

Compound NameN-[2-(5-iodo-1H-indol-3-yl)ethyl]-9-propan-2-yl-2-pyridin-3-ylpurin-6-amine
PubChem CID70875118
Molecular FormulaC23H22IN7
Molecular Weight523.38 g/mol
Exact Mass523.10
IUPAC NameN-[2-(5-iodo-1H-indol-3-yl)ethyl]-9-propan-2-yl-2-pyridin-3-ylpurin-6-amine
SMILESCC(C)n1cnc2c(NCCc3c[nH]c4ccc(I)cc34)nc(-c3cccnc3)nc21
InChIInChI=1S/C23H22IN7/c1-14(2)31-13-28-20-22(29-21(30-23(20)31)16-4-3-8-25-11-16)26-9-7-15-12-27-19-6-5-17(24)10-18(15)19/h3-6,8,10-14,27H,7,9H2,1-2H3,(H,26,29,30)
InChIKeyMXSPBKXSCGOSGW-UHFFFAOYSA-N
XLogP5.21
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.38
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze N-[2-(5-iodo-1H-indol-3-yl)ethyl]-9-propan-2-yl-2-pyridin-3-ylpurin-6-amine with MolForge

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Launch Full Analysis

Related Compounds

2-methyl-4-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]phenol
CID 59408945
9-propan-2-yl-N-[3-(1H-pyrazol-4-yl)propyl]-2-pyridin-3-ylpurin-6-amine
CID 59408930
N-[4-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]phenyl]methanesulfonamide
CID 59408944
4-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]benzenesulfonamide
CID 67359486
3-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-ol
CID 59408923
1-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]imidazolidin-2-one
CID 59408939
[3-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl] (E)-oct-2-enoate
CID 138546426
N-(4-bromophenyl)-9-propan-2-yl-2-pyridin-3-ylpurin-6-amine
CID 25053058
9-propan-2-yl-2-pyridin-3-yl-N-[(5-pyridin-4-yl-2-pyridinyl)methyl]purin-6-amine
CID 168994694
1-[3-[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]phenyl]ethanone
CID 117084022
[3-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl] 8-[4-(4-aminophenyl)butanoylamino]octanoate
CID 138546424
2-(2-aminopyrimidin-5-yl)-9-propan-2-yl-N-[(6-pyridin-3-yl-3-pyridinyl)methyl]purin-6-amine
CID 168994712

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-iodo-1H-indol-3-yl)ethyl]-9-propan-2-yl-2-pyridin-3-ylpurin-6-amine?
The IUPAC name of N-[2-(5-iodo-1H-indol-3-yl)ethyl]-9-propan-2-yl-2-pyridin-3-ylpurin-6-amine (CID 70875118) is N-[2-(5-iodo-1H-indol-3-yl)ethyl]-9-propan-2-yl-2-pyridin-3-ylpurin-6-amine.
What is the SMILES notation for N-[2-(5-iodo-1H-indol-3-yl)ethyl]-9-propan-2-yl-2-pyridin-3-ylpurin-6-amine?
The canonical SMILES for N-[2-(5-iodo-1H-indol-3-yl)ethyl]-9-propan-2-yl-2-pyridin-3-ylpurin-6-amine is CC(C)n1cnc2c(NCCc3c[nH]c4ccc(I)cc34)nc(-c3cccnc3)nc21.
What is the InChIKey of N-[2-(5-iodo-1H-indol-3-yl)ethyl]-9-propan-2-yl-2-pyridin-3-ylpurin-6-amine?
The InChIKey is MXSPBKXSCGOSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22IN7/c1-14(2)31-13-28-20-22(29-21(30-23(20)31)16-4-3-8-25-11-16)26-9-7-15-12-27-19-6-5-17(24)10-18(15)19/h3-6,8,10-14,27H,7,9H2,1-2H3,(H,26,29,30).
What are the key properties of N-[2-(5-iodo-1H-indol-3-yl)ethyl]-9-propan-2-yl-2-pyridin-3-ylpurin-6-amine?
N-[2-(5-iodo-1H-indol-3-yl)ethyl]-9-propan-2-yl-2-pyridin-3-ylpurin-6-amine has a molecular weight of 523.38 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-iodo-1H-indol-3-yl)ethyl]-9-propan-2-yl-2-pyridin-3-ylpurin-6-amine is sourced from PubChem (CID 70875118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).