5-tert-butyl-3-[[2-(4-chlorophenyl)-6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]selenophene-2-carboxamide

C25H25ClN4O3Se — CID 140618616

IUPAC5-tert-butyl-3-[[2-(4-chlorophenyl)-6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]selenophene-2-carboxamide
SMILESCC(C)(C)c1cc(Nc2nc(-c3ccc(Cl)cc3)nc3cc(CO)c(CO)cc23)c(C(N)=O)[se]1
InChIInChI=1S/C25H25ClN4O3Se/c1-25(2,3)20-10-19(21(34-20)22(27)33)29-24-17-8-14(11-31)15(12-32)9-18(17)28-23(30-24)13-4-6-16(26)7-5-13/h4-10,31-32H,11-12H2,1-3H3,(H2,27,33)(H,28,29,30)
InChIKeyAIHKZNLTNZNXRI-UHFFFAOYSA-N
MW543.91 g/mol
LogP4.13
Rot. Bonds6

About 5-tert-butyl-3-[[2-(4-chlorophenyl)-6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]selenophene-2-carboxamide

5-tert-butyl-3-[[2-(4-chlorophenyl)-6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]selenophene-2-carboxamide (PubChem CID 140618616) has the molecular formula C25H25ClN4O3Se and a molecular weight of 543.91 g/mol. Its IUPAC name is 5-tert-butyl-3-[[2-(4-chlorophenyl)-6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]selenophene-2-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-3-[[2-(4-chlorophenyl)-6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]selenophene-2-carboxamide
PubChem CID140618616
Molecular FormulaC25H25ClN4O3Se
Molecular Weight543.91 g/mol
Exact Mass544.08
IUPAC Name5-tert-butyl-3-[[2-(4-chlorophenyl)-6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]selenophene-2-carboxamide
SMILESCC(C)(C)c1cc(Nc2nc(-c3ccc(Cl)cc3)nc3cc(CO)c(CO)cc23)c(C(N)=O)[se]1
InChIInChI=1S/C25H25ClN4O3Se/c1-25(2,3)20-10-19(21(34-20)22(27)33)29-24-17-8-14(11-31)15(12-32)9-18(17)28-23(30-24)13-4-6-16(26)7-5-13/h4-10,31-32H,11-12H2,1-3H3,(H2,27,33)(H,28,29,30)
InChIKeyAIHKZNLTNZNXRI-UHFFFAOYSA-N
XLogP4.13
TPSA121.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.91
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-tert-butyl-3-[[2-(4-chlorophenyl)-6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]selenophene-2-carboxamide 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 5-tert-butyl-3-[[2-(4-chlorophenyl)-6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]selenophene-2-carboxamide?
The IUPAC name of 5-tert-butyl-3-[[2-(4-chlorophenyl)-6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]selenophene-2-carboxamide (CID 140618616) is 5-tert-butyl-3-[[2-(4-chlorophenyl)-6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]selenophene-2-carboxamide.
What is the SMILES notation for 5-tert-butyl-3-[[2-(4-chlorophenyl)-6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]selenophene-2-carboxamide?
The canonical SMILES for 5-tert-butyl-3-[[2-(4-chlorophenyl)-6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]selenophene-2-carboxamide is CC(C)(C)c1cc(Nc2nc(-c3ccc(Cl)cc3)nc3cc(CO)c(CO)cc23)c(C(N)=O)[se]1.
What is the InChIKey of 5-tert-butyl-3-[[2-(4-chlorophenyl)-6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]selenophene-2-carboxamide?
The InChIKey is AIHKZNLTNZNXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O3Se/c1-25(2,3)20-10-19(21(34-20)22(27)33)29-24-17-8-14(11-31)15(12-32)9-18(17)28-23(30-24)13-4-6-16(26)7-5-13/h4-10,31-32H,11-12H2,1-3H3,(H2,27,33)(H,28,29,30).
What are the key properties of 5-tert-butyl-3-[[2-(4-chlorophenyl)-6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]selenophene-2-carboxamide?
5-tert-butyl-3-[[2-(4-chlorophenyl)-6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]selenophene-2-carboxamide has a molecular weight of 543.91 g/mol, XLogP of 4.13, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-[[2-(4-chlorophenyl)-6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]selenophene-2-carboxamide is sourced from PubChem (CID 140618616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).