2-(4-but-3-ynylpiperazin-1-yl)-6,7-dimethoxyquinazolin-4-amine

C18H23N5O2 — CID 133453712

IUPAC2-(4-but-3-ynylpiperazin-1-yl)-6,7-dimethoxyquinazolin-4-amine
SMILESC#CCCN1CCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1
InChIInChI=1S/C18H23N5O2/c1-4-5-6-22-7-9-23(10-8-22)18-20-14-12-16(25-3)15(24-2)11-13(14)17(19)21-18/h1,11-12H,5-10H2,2-3H3,(H2,19,20,21)
InChIKeyDMKBVYQHXRBSFU-UHFFFAOYSA-N
MW341.42 g/mol
LogP1.37
Rot. Bonds5

About 2-(4-but-3-ynylpiperazin-1-yl)-6,7-dimethoxyquinazolin-4-amine

2-(4-but-3-ynylpiperazin-1-yl)-6,7-dimethoxyquinazolin-4-amine (PubChem CID 133453712) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 2-(4-but-3-ynylpiperazin-1-yl)-6,7-dimethoxyquinazolin-4-amine.

Molecular Properties

Compound Name2-(4-but-3-ynylpiperazin-1-yl)-6,7-dimethoxyquinazolin-4-amine
PubChem CID133453712
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name2-(4-but-3-ynylpiperazin-1-yl)-6,7-dimethoxyquinazolin-4-amine
SMILESC#CCCN1CCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1
InChIInChI=1S/C18H23N5O2/c1-4-5-6-22-7-9-23(10-8-22)18-20-14-12-16(25-3)15(24-2)11-13(14)17(19)21-18/h1,11-12H,5-10H2,2-3H3,(H2,19,20,21)
InChIKeyDMKBVYQHXRBSFU-UHFFFAOYSA-N
XLogP1.37
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6,7-dimethoxy-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine
CID 3076908
2-(4-cyclopropylpiperazin-1-yl)-6,7-dimethoxyquinazolin-4-amine
CID 133299285
2-(4-ethylpiperidin-1-yl)-6,7-dimethoxyquinazolin-4-amine
CID 166201599
CID 163462957
CID 163462957
1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidine-4-thione
CID 14231098
4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-sulfinate
CID 163462958
2-[4-(dimethylamino)piperidin-1-yl]-6,7-dimethoxyquinazolin-4-amine
CID 3031652
2-[4-(2-fluorophenyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine
CID 71683147
2-(4-benzylpiperidin-1-yl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride
CID 45259798
2-N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]-6,7-dimethoxyquinazoline-2,4-diamine
CID 44532808
2-(3-azabicyclo[3.2.2]nonan-3-yl)-6,7-dimethoxyquinazolin-4-amine
CID 134117178
1-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]cyclopentan-1-ol
CID 57012621

Frequently Asked Questions

What is the IUPAC name of 2-(4-but-3-ynylpiperazin-1-yl)-6,7-dimethoxyquinazolin-4-amine?
The IUPAC name of 2-(4-but-3-ynylpiperazin-1-yl)-6,7-dimethoxyquinazolin-4-amine (CID 133453712) is 2-(4-but-3-ynylpiperazin-1-yl)-6,7-dimethoxyquinazolin-4-amine.
What is the SMILES notation for 2-(4-but-3-ynylpiperazin-1-yl)-6,7-dimethoxyquinazolin-4-amine?
The canonical SMILES for 2-(4-but-3-ynylpiperazin-1-yl)-6,7-dimethoxyquinazolin-4-amine is C#CCCN1CCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1.
What is the InChIKey of 2-(4-but-3-ynylpiperazin-1-yl)-6,7-dimethoxyquinazolin-4-amine?
The InChIKey is DMKBVYQHXRBSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-4-5-6-22-7-9-23(10-8-22)18-20-14-12-16(25-3)15(24-2)11-13(14)17(19)21-18/h1,11-12H,5-10H2,2-3H3,(H2,19,20,21).
What are the key properties of 2-(4-but-3-ynylpiperazin-1-yl)-6,7-dimethoxyquinazolin-4-amine?
2-(4-but-3-ynylpiperazin-1-yl)-6,7-dimethoxyquinazolin-4-amine has a molecular weight of 341.42 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-but-3-ynylpiperazin-1-yl)-6,7-dimethoxyquinazolin-4-amine is sourced from PubChem (CID 133453712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).