1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-5-(dithiolan-3-yl)pentan-1-one

C22H31N5O3S2 — CID 11454386

IUPAC1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-5-(dithiolan-3-yl)pentan-1-one
SMILESCOc1cc2nc(N3CCN(C(=O)CCCCC4CCSS4)CC3)nc(N)c2cc1OC
InChIInChI=1S/C22H31N5O3S2/c1-29-18-13-16-17(14-19(18)30-2)24-22(25-21(16)23)27-10-8-26(9-11-27)20(28)6-4-3-5-15-7-12-31-32-15/h13-15H,3-12H2,1-2H3,(H2,23,24,25)
InChIKeyTZIDXYRBHBHFBV-UHFFFAOYSA-N
MW477.66 g/mol
LogP3.59
Rot. Bonds8

About 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-5-(dithiolan-3-yl)pentan-1-one

1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-5-(dithiolan-3-yl)pentan-1-one (PubChem CID 11454386) has the molecular formula C22H31N5O3S2 and a molecular weight of 477.66 g/mol. Its IUPAC name is 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-5-(dithiolan-3-yl)pentan-1-one.

Molecular Properties

Compound Name1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-5-(dithiolan-3-yl)pentan-1-one
PubChem CID11454386
Molecular FormulaC22H31N5O3S2
Molecular Weight477.66 g/mol
Exact Mass477.19
IUPAC Name1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-5-(dithiolan-3-yl)pentan-1-one
SMILESCOc1cc2nc(N3CCN(C(=O)CCCCC4CCSS4)CC3)nc(N)c2cc1OC
InChIInChI=1S/C22H31N5O3S2/c1-29-18-13-16-17(14-19(18)30-2)24-22(25-21(16)23)27-10-8-26(9-11-27)20(28)6-4-3-5-15-7-12-31-32-15/h13-15H,3-12H2,1-2H3,(H2,23,24,25)
InChIKeyTZIDXYRBHBHFBV-UHFFFAOYSA-N
XLogP3.59
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.66
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-5-(dithiolan-3-yl)pentan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-5-(dithiolan-3-yl)pentan-1-one?
The IUPAC name of 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-5-(dithiolan-3-yl)pentan-1-one (CID 11454386) is 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-5-(dithiolan-3-yl)pentan-1-one.
What is the SMILES notation for 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-5-(dithiolan-3-yl)pentan-1-one?
The canonical SMILES for 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-5-(dithiolan-3-yl)pentan-1-one is COc1cc2nc(N3CCN(C(=O)CCCCC4CCSS4)CC3)nc(N)c2cc1OC.
What is the InChIKey of 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-5-(dithiolan-3-yl)pentan-1-one?
The InChIKey is TZIDXYRBHBHFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3S2/c1-29-18-13-16-17(14-19(18)30-2)24-22(25-21(16)23)27-10-8-26(9-11-27)20(28)6-4-3-5-15-7-12-31-32-15/h13-15H,3-12H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-5-(dithiolan-3-yl)pentan-1-one?
1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-5-(dithiolan-3-yl)pentan-1-one has a molecular weight of 477.66 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-5-(dithiolan-3-yl)pentan-1-one is sourced from PubChem (CID 11454386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).