2-[amino-[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]ethanol

C18H30N8O — CID 18473413

IUPAC2-[amino-[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]ethanol
SMILESNC1CCC(Nc2nc(N(N)CCO)c3ncn(C4CCCC4)c3n2)CC1
InChIInChI=1S/C18H30N8O/c19-12-5-7-13(8-6-12)22-18-23-16-15(17(24-18)26(20)9-10-27)21-11-25(16)14-3-1-2-4-14/h11-14,27H,1-10,19-20H2,(H,22,23,24)
InChIKeyCBKRCOOWUDNOKU-UHFFFAOYSA-N
MW374.49 g/mol
LogP1.30
Rot. Bonds6

About 2-[amino-[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]ethanol

2-[amino-[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]ethanol (PubChem CID 18473413) has the molecular formula C18H30N8O and a molecular weight of 374.49 g/mol. Its IUPAC name is 2-[amino-[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]ethanol.

Molecular Properties

Compound Name2-[amino-[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]ethanol
PubChem CID18473413
Molecular FormulaC18H30N8O
Molecular Weight374.49 g/mol
Exact Mass374.25
IUPAC Name2-[amino-[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]ethanol
SMILESNC1CCC(Nc2nc(N(N)CCO)c3ncn(C4CCCC4)c3n2)CC1
InChIInChI=1S/C18H30N8O/c19-12-5-7-13(8-6-12)22-18-23-16-15(17(24-18)26(20)9-10-27)21-11-25(16)14-3-1-2-4-14/h11-14,27H,1-10,19-20H2,(H,22,23,24)
InChIKeyCBKRCOOWUDNOKU-UHFFFAOYSA-N
XLogP1.30
TPSA131.14 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[amino-[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]ethanol?
The IUPAC name of 2-[amino-[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]ethanol (CID 18473413) is 2-[amino-[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]ethanol.
What is the SMILES notation for 2-[amino-[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]ethanol?
The canonical SMILES for 2-[amino-[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]ethanol is NC1CCC(Nc2nc(N(N)CCO)c3ncn(C4CCCC4)c3n2)CC1.
What is the InChIKey of 2-[amino-[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]ethanol?
The InChIKey is CBKRCOOWUDNOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N8O/c19-12-5-7-13(8-6-12)22-18-23-16-15(17(24-18)26(20)9-10-27)21-11-25(16)14-3-1-2-4-14/h11-14,27H,1-10,19-20H2,(H,22,23,24).
What are the key properties of 2-[amino-[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]ethanol?
2-[amino-[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]ethanol has a molecular weight of 374.49 g/mol, XLogP of 1.30, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]ethanol is sourced from PubChem (CID 18473413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).