6-[amino(cyclohexyl)amino]-9-(4-methylpiperazine-1-carbonyl)purine-2-carbonitrile

C18H25N9O — CID 59290885

IUPAC6-[amino(cyclohexyl)amino]-9-(4-methylpiperazine-1-carbonyl)purine-2-carbonitrile
SMILESCN1CCN(C(=O)n2cnc3c(N(N)C4CCCCC4)nc(C#N)nc32)CC1
InChIInChI=1S/C18H25N9O/c1-24-7-9-25(10-8-24)18(28)26-12-21-15-16(26)22-14(11-19)23-17(15)27(20)13-5-3-2-4-6-13/h12-13H,2-10,20H2,1H3
InChIKeyIFUZHSFVVUXMHL-UHFFFAOYSA-N
MW383.46 g/mol
LogP0.93
Rot. Bonds2

About 6-[amino(cyclohexyl)amino]-9-(4-methylpiperazine-1-carbonyl)purine-2-carbonitrile

6-[amino(cyclohexyl)amino]-9-(4-methylpiperazine-1-carbonyl)purine-2-carbonitrile (PubChem CID 59290885) has the molecular formula C18H25N9O and a molecular weight of 383.46 g/mol. Its IUPAC name is 6-[amino(cyclohexyl)amino]-9-(4-methylpiperazine-1-carbonyl)purine-2-carbonitrile.

Molecular Properties

Compound Name6-[amino(cyclohexyl)amino]-9-(4-methylpiperazine-1-carbonyl)purine-2-carbonitrile
PubChem CID59290885
Molecular FormulaC18H25N9O
Molecular Weight383.46 g/mol
Exact Mass383.22
IUPAC Name6-[amino(cyclohexyl)amino]-9-(4-methylpiperazine-1-carbonyl)purine-2-carbonitrile
SMILESCN1CCN(C(=O)n2cnc3c(N(N)C4CCCCC4)nc(C#N)nc32)CC1
InChIInChI=1S/C18H25N9O/c1-24-7-9-25(10-8-24)18(28)26-12-21-15-16(26)22-14(11-19)23-17(15)27(20)13-5-3-2-4-6-13/h12-13H,2-10,20H2,1H3
InChIKeyIFUZHSFVVUXMHL-UHFFFAOYSA-N
XLogP0.93
TPSA120.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 50.93
H-Bond Donors ≤ 51
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 6-[amino(cyclohexyl)amino]-9-(4-methylpiperazine-1-carbonyl)purine-2-carbonitrile?
The IUPAC name of 6-[amino(cyclohexyl)amino]-9-(4-methylpiperazine-1-carbonyl)purine-2-carbonitrile (CID 59290885) is 6-[amino(cyclohexyl)amino]-9-(4-methylpiperazine-1-carbonyl)purine-2-carbonitrile.
What is the SMILES notation for 6-[amino(cyclohexyl)amino]-9-(4-methylpiperazine-1-carbonyl)purine-2-carbonitrile?
The canonical SMILES for 6-[amino(cyclohexyl)amino]-9-(4-methylpiperazine-1-carbonyl)purine-2-carbonitrile is CN1CCN(C(=O)n2cnc3c(N(N)C4CCCCC4)nc(C#N)nc32)CC1.
What is the InChIKey of 6-[amino(cyclohexyl)amino]-9-(4-methylpiperazine-1-carbonyl)purine-2-carbonitrile?
The InChIKey is IFUZHSFVVUXMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N9O/c1-24-7-9-25(10-8-24)18(28)26-12-21-15-16(26)22-14(11-19)23-17(15)27(20)13-5-3-2-4-6-13/h12-13H,2-10,20H2,1H3.
What are the key properties of 6-[amino(cyclohexyl)amino]-9-(4-methylpiperazine-1-carbonyl)purine-2-carbonitrile?
6-[amino(cyclohexyl)amino]-9-(4-methylpiperazine-1-carbonyl)purine-2-carbonitrile has a molecular weight of 383.46 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[amino(cyclohexyl)amino]-9-(4-methylpiperazine-1-carbonyl)purine-2-carbonitrile is sourced from PubChem (CID 59290885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).