2-[[2-(5-aminopentylamino)-9-propan-2-ylpurin-6-yl]amino]-5-bromobenzonitrile

C20H25BrN8 — CID 176909188

IUPAC2-[[2-(5-aminopentylamino)-9-propan-2-ylpurin-6-yl]amino]-5-bromobenzonitrile
SMILESCC(C)n1cnc2c(Nc3ccc(Br)cc3C#N)nc(NCCCCCN)nc21
InChIInChI=1S/C20H25BrN8/c1-13(2)29-12-25-17-18(26-16-7-6-15(21)10-14(16)11-23)27-20(28-19(17)29)24-9-5-3-4-8-22/h6-7,10,12-13H,3-5,8-9,22H2,1-2H3,(H2,24,26,27,28)
InChIKeyMPWZKNDSPGOFOM-UHFFFAOYSA-N
MW457.38 g/mol
LogP4.33
Rot. Bonds9

About 2-[[2-(5-aminopentylamino)-9-propan-2-ylpurin-6-yl]amino]-5-bromobenzonitrile

2-[[2-(5-aminopentylamino)-9-propan-2-ylpurin-6-yl]amino]-5-bromobenzonitrile (PubChem CID 176909188) has the molecular formula C20H25BrN8 and a molecular weight of 457.38 g/mol. Its IUPAC name is 2-[[2-(5-aminopentylamino)-9-propan-2-ylpurin-6-yl]amino]-5-bromobenzonitrile.

Molecular Properties

Compound Name2-[[2-(5-aminopentylamino)-9-propan-2-ylpurin-6-yl]amino]-5-bromobenzonitrile
PubChem CID176909188
Molecular FormulaC20H25BrN8
Molecular Weight457.38 g/mol
Exact Mass456.14
IUPAC Name2-[[2-(5-aminopentylamino)-9-propan-2-ylpurin-6-yl]amino]-5-bromobenzonitrile
SMILESCC(C)n1cnc2c(Nc3ccc(Br)cc3C#N)nc(NCCCCCN)nc21
InChIInChI=1S/C20H25BrN8/c1-13(2)29-12-25-17-18(26-16-7-6-15(21)10-14(16)11-23)27-20(28-19(17)29)24-9-5-3-4-8-22/h6-7,10,12-13H,3-5,8-9,22H2,1-2H3,(H2,24,26,27,28)
InChIKeyMPWZKNDSPGOFOM-UHFFFAOYSA-N
XLogP4.33
TPSA117.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.38
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-aminopentylamino)-9-propan-2-ylpurin-6-yl]amino]-5-bromobenzonitrile?
The IUPAC name of 2-[[2-(5-aminopentylamino)-9-propan-2-ylpurin-6-yl]amino]-5-bromobenzonitrile (CID 176909188) is 2-[[2-(5-aminopentylamino)-9-propan-2-ylpurin-6-yl]amino]-5-bromobenzonitrile.
What is the SMILES notation for 2-[[2-(5-aminopentylamino)-9-propan-2-ylpurin-6-yl]amino]-5-bromobenzonitrile?
The canonical SMILES for 2-[[2-(5-aminopentylamino)-9-propan-2-ylpurin-6-yl]amino]-5-bromobenzonitrile is CC(C)n1cnc2c(Nc3ccc(Br)cc3C#N)nc(NCCCCCN)nc21.
What is the InChIKey of 2-[[2-(5-aminopentylamino)-9-propan-2-ylpurin-6-yl]amino]-5-bromobenzonitrile?
The InChIKey is MPWZKNDSPGOFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN8/c1-13(2)29-12-25-17-18(26-16-7-6-15(21)10-14(16)11-23)27-20(28-19(17)29)24-9-5-3-4-8-22/h6-7,10,12-13H,3-5,8-9,22H2,1-2H3,(H2,24,26,27,28).
What are the key properties of 2-[[2-(5-aminopentylamino)-9-propan-2-ylpurin-6-yl]amino]-5-bromobenzonitrile?
2-[[2-(5-aminopentylamino)-9-propan-2-ylpurin-6-yl]amino]-5-bromobenzonitrile has a molecular weight of 457.38 g/mol, XLogP of 4.33, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5-aminopentylamino)-9-propan-2-ylpurin-6-yl]amino]-5-bromobenzonitrile is sourced from PubChem (CID 176909188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).