2-N-(4-aminocyclohexyl)-6-N-[(6-bromo-3-pyridinyl)methyl]-9-cyclopentylpurine-2,6-diamine

C22H29BrN8 — CID 73355074

IUPAC2-N-(4-aminocyclohexyl)-6-N-[(6-bromo-3-pyridinyl)methyl]-9-cyclopentylpurine-2,6-diamine
SMILESNC1CCC(Nc2nc(NCc3ccc(Br)nc3)c3ncn(C4CCCC4)c3n2)CC1
InChIInChI=1S/C22H29BrN8/c23-18-10-5-14(11-25-18)12-26-20-19-21(31(13-27-19)17-3-1-2-4-17)30-22(29-20)28-16-8-6-15(24)7-9-16/h5,10-11,13,15-17H,1-4,6-9,12,24H2,(H2,26,28,29,30)
InChIKeyZGIJHVOJVKEPEE-UHFFFAOYSA-N
MW485.43 g/mol
LogP4.39
Rot. Bonds6

About 2-N-(4-aminocyclohexyl)-6-N-[(6-bromo-3-pyridinyl)methyl]-9-cyclopentylpurine-2,6-diamine

2-N-(4-aminocyclohexyl)-6-N-[(6-bromo-3-pyridinyl)methyl]-9-cyclopentylpurine-2,6-diamine (PubChem CID 73355074) has the molecular formula C22H29BrN8 and a molecular weight of 485.43 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-6-N-[(6-bromo-3-pyridinyl)methyl]-9-cyclopentylpurine-2,6-diamine.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-6-N-[(6-bromo-3-pyridinyl)methyl]-9-cyclopentylpurine-2,6-diamine
PubChem CID73355074
Molecular FormulaC22H29BrN8
Molecular Weight485.43 g/mol
Exact Mass484.17
IUPAC Name2-N-(4-aminocyclohexyl)-6-N-[(6-bromo-3-pyridinyl)methyl]-9-cyclopentylpurine-2,6-diamine
SMILESNC1CCC(Nc2nc(NCc3ccc(Br)nc3)c3ncn(C4CCCC4)c3n2)CC1
InChIInChI=1S/C22H29BrN8/c23-18-10-5-14(11-25-18)12-26-20-19-21(31(13-27-19)17-3-1-2-4-17)30-22(29-20)28-16-8-6-15(24)7-9-16/h5,10-11,13,15-17H,1-4,6-9,12,24H2,(H2,26,28,29,30)
InChIKeyZGIJHVOJVKEPEE-UHFFFAOYSA-N
XLogP4.39
TPSA106.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.43
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-[(6-bromo-3-pyridinyl)methyl]-9-cyclopentylpurine-2,6-diamine?
The IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-[(6-bromo-3-pyridinyl)methyl]-9-cyclopentylpurine-2,6-diamine (CID 73355074) is 2-N-(4-aminocyclohexyl)-6-N-[(6-bromo-3-pyridinyl)methyl]-9-cyclopentylpurine-2,6-diamine.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-6-N-[(6-bromo-3-pyridinyl)methyl]-9-cyclopentylpurine-2,6-diamine?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-6-N-[(6-bromo-3-pyridinyl)methyl]-9-cyclopentylpurine-2,6-diamine is NC1CCC(Nc2nc(NCc3ccc(Br)nc3)c3ncn(C4CCCC4)c3n2)CC1.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-6-N-[(6-bromo-3-pyridinyl)methyl]-9-cyclopentylpurine-2,6-diamine?
The InChIKey is ZGIJHVOJVKEPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN8/c23-18-10-5-14(11-25-18)12-26-20-19-21(31(13-27-19)17-3-1-2-4-17)30-22(29-20)28-16-8-6-15(24)7-9-16/h5,10-11,13,15-17H,1-4,6-9,12,24H2,(H2,26,28,29,30).
What are the key properties of 2-N-(4-aminocyclohexyl)-6-N-[(6-bromo-3-pyridinyl)methyl]-9-cyclopentylpurine-2,6-diamine?
2-N-(4-aminocyclohexyl)-6-N-[(6-bromo-3-pyridinyl)methyl]-9-cyclopentylpurine-2,6-diamine has a molecular weight of 485.43 g/mol, XLogP of 4.39, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-aminocyclohexyl)-6-N-[(6-bromo-3-pyridinyl)methyl]-9-cyclopentylpurine-2,6-diamine is sourced from PubChem (CID 73355074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).