[4-[4-[[(6-aminoquinazolin-4-yl)amino]methyl]cyclohexyl]piperazin-1-yl]-(3-ethenylcyclobutyl)methanone

C26H36N6O — CID 145056135

IUPAC[4-[4-[[(6-aminoquinazolin-4-yl)amino]methyl]cyclohexyl]piperazin-1-yl]-(3-ethenylcyclobutyl)methanone
SMILESC=CC1CC(C(=O)N2CCN(C3CCC(CNc4ncnc5ccc(N)cc45)CC3)CC2)C1
InChIInChI=1S/C26H36N6O/c1-2-18-13-20(14-18)26(33)32-11-9-31(10-12-32)22-6-3-19(4-7-22)16-28-25-23-15-21(27)5-8-24(23)29-17-30-25/h2,5,8,15,17-20,22H,1,3-4,6-7,9-14,16,27H2,(H,28,29,30)
InChIKeyRIQSPEYDLNQDER-UHFFFAOYSA-N
MW448.62 g/mol
LogP3.54
Rot. Bonds6

About [4-[4-[[(6-aminoquinazolin-4-yl)amino]methyl]cyclohexyl]piperazin-1-yl]-(3-ethenylcyclobutyl)methanone

[4-[4-[[(6-aminoquinazolin-4-yl)amino]methyl]cyclohexyl]piperazin-1-yl]-(3-ethenylcyclobutyl)methanone (PubChem CID 145056135) has the molecular formula C26H36N6O and a molecular weight of 448.62 g/mol. Its IUPAC name is [4-[4-[[(6-aminoquinazolin-4-yl)amino]methyl]cyclohexyl]piperazin-1-yl]-(3-ethenylcyclobutyl)methanone.

Molecular Properties

Compound Name[4-[4-[[(6-aminoquinazolin-4-yl)amino]methyl]cyclohexyl]piperazin-1-yl]-(3-ethenylcyclobutyl)methanone
PubChem CID145056135
Molecular FormulaC26H36N6O
Molecular Weight448.62 g/mol
Exact Mass448.30
IUPAC Name[4-[4-[[(6-aminoquinazolin-4-yl)amino]methyl]cyclohexyl]piperazin-1-yl]-(3-ethenylcyclobutyl)methanone
SMILESC=CC1CC(C(=O)N2CCN(C3CCC(CNc4ncnc5ccc(N)cc45)CC3)CC2)C1
InChIInChI=1S/C26H36N6O/c1-2-18-13-20(14-18)26(33)32-11-9-31(10-12-32)22-6-3-19(4-7-22)16-28-25-23-15-21(27)5-8-24(23)29-17-30-25/h2,5,8,15,17-20,22H,1,3-4,6-7,9-14,16,27H2,(H,28,29,30)
InChIKeyRIQSPEYDLNQDER-UHFFFAOYSA-N
XLogP3.54
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.62
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[[(6-aminoquinazolin-4-yl)amino]methyl]cyclohexyl]piperazin-1-yl]-(3-ethenylcyclobutyl)methanone?
The IUPAC name of [4-[4-[[(6-aminoquinazolin-4-yl)amino]methyl]cyclohexyl]piperazin-1-yl]-(3-ethenylcyclobutyl)methanone (CID 145056135) is [4-[4-[[(6-aminoquinazolin-4-yl)amino]methyl]cyclohexyl]piperazin-1-yl]-(3-ethenylcyclobutyl)methanone.
What is the SMILES notation for [4-[4-[[(6-aminoquinazolin-4-yl)amino]methyl]cyclohexyl]piperazin-1-yl]-(3-ethenylcyclobutyl)methanone?
The canonical SMILES for [4-[4-[[(6-aminoquinazolin-4-yl)amino]methyl]cyclohexyl]piperazin-1-yl]-(3-ethenylcyclobutyl)methanone is C=CC1CC(C(=O)N2CCN(C3CCC(CNc4ncnc5ccc(N)cc45)CC3)CC2)C1.
What is the InChIKey of [4-[4-[[(6-aminoquinazolin-4-yl)amino]methyl]cyclohexyl]piperazin-1-yl]-(3-ethenylcyclobutyl)methanone?
The InChIKey is RIQSPEYDLNQDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O/c1-2-18-13-20(14-18)26(33)32-11-9-31(10-12-32)22-6-3-19(4-7-22)16-28-25-23-15-21(27)5-8-24(23)29-17-30-25/h2,5,8,15,17-20,22H,1,3-4,6-7,9-14,16,27H2,(H,28,29,30).
What are the key properties of [4-[4-[[(6-aminoquinazolin-4-yl)amino]methyl]cyclohexyl]piperazin-1-yl]-(3-ethenylcyclobutyl)methanone?
[4-[4-[[(6-aminoquinazolin-4-yl)amino]methyl]cyclohexyl]piperazin-1-yl]-(3-ethenylcyclobutyl)methanone has a molecular weight of 448.62 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[(6-aminoquinazolin-4-yl)amino]methyl]cyclohexyl]piperazin-1-yl]-(3-ethenylcyclobutyl)methanone is sourced from PubChem (CID 145056135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).