3-(quinazolin-4-ylamino)-N-[2-[2-[[3-(quinazolin-4-ylamino)benzoyl]amino]ethyldisulfanyl]ethyl]benzamide

C34H30N8O2S2 — CID 139015878

IUPAC3-(quinazolin-4-ylamino)-N-[2-[2-[[3-(quinazolin-4-ylamino)benzoyl]amino]ethyldisulfanyl]ethyl]benzamide
SMILESO=C(NCCSSCCNC(=O)c1cccc(Nc2ncnc3ccccc23)c1)c1cccc(Nc2ncnc3ccccc23)c1
InChIInChI=1S/C34H30N8O2S2/c43-33(23-7-5-9-25(19-23)41-31-27-11-1-3-13-29(27)37-21-39-31)35-15-17-45-46-18-16-36-34(44)24-8-6-10-26(20-24)42-32-28-12-2-4-14-30(28)38-22-40-32/h1-14,19-22H,15-18H2,(H,35,43)(H,36,44)(H,37,39,41)(H,38,40,42)
InChIKeyLUUJESSLBYFFRG-UHFFFAOYSA-N
MW646.80 g/mol
LogP6.60
Rot. Bonds13

About 3-(quinazolin-4-ylamino)-N-[2-[2-[[3-(quinazolin-4-ylamino)benzoyl]amino]ethyldisulfanyl]ethyl]benzamide

3-(quinazolin-4-ylamino)-N-[2-[2-[[3-(quinazolin-4-ylamino)benzoyl]amino]ethyldisulfanyl]ethyl]benzamide (PubChem CID 139015878) has the molecular formula C34H30N8O2S2 and a molecular weight of 646.80 g/mol. Its IUPAC name is 3-(quinazolin-4-ylamino)-N-[2-[2-[[3-(quinazolin-4-ylamino)benzoyl]amino]ethyldisulfanyl]ethyl]benzamide.

Molecular Properties

Compound Name3-(quinazolin-4-ylamino)-N-[2-[2-[[3-(quinazolin-4-ylamino)benzoyl]amino]ethyldisulfanyl]ethyl]benzamide
PubChem CID139015878
Molecular FormulaC34H30N8O2S2
Molecular Weight646.80 g/mol
Exact Mass646.19
IUPAC Name3-(quinazolin-4-ylamino)-N-[2-[2-[[3-(quinazolin-4-ylamino)benzoyl]amino]ethyldisulfanyl]ethyl]benzamide
SMILESO=C(NCCSSCCNC(=O)c1cccc(Nc2ncnc3ccccc23)c1)c1cccc(Nc2ncnc3ccccc23)c1
InChIInChI=1S/C34H30N8O2S2/c43-33(23-7-5-9-25(19-23)41-31-27-11-1-3-13-29(27)37-21-39-31)35-15-17-45-46-18-16-36-34(44)24-8-6-10-26(20-24)42-32-28-12-2-4-14-30(28)38-22-40-32/h1-14,19-22H,15-18H2,(H,35,43)(H,36,44)(H,37,39,41)(H,38,40,42)
InChIKeyLUUJESSLBYFFRG-UHFFFAOYSA-N
XLogP6.60
TPSA133.82 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.80
LogP ≤ 56.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-(quinazolin-4-ylamino)-N-[2-[2-[[3-(quinazolin-4-ylamino)benzoyl]amino]ethyldisulfanyl]ethyl]benzamide with MolForge

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Related Compounds

3-(acridin-9-ylamino)-N-[2-[[3-(acridin-9-ylamino)benzoyl]amino]ethyl]benzamide
CID 5088765
3-(isoquinolin-1-ylamino)-N-propylbenzamide
CID 117091449
5-(quinazolin-4-ylamino)benzene-1,3-dicarboxylic acid
CID 21002389
N-(3-formamidopropyl)-4-(quinazolin-4-ylamino)benzamide
CID 110436285
N-(3-methylphenyl)quinazolin-4-amine
CID 659954
N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-(quinazolin-4-ylamino)benzamide
CID 154873076
N-[3-(chloromethyl)phenyl]quinazolin-4-amine
CID 65027326
N-(3-nitrophenyl)quinazolin-4-amine;hydrochloride
CID 2789328
2-methyl-5-(quinazolin-4-ylamino)benzoic acid
CID 63652827
3-bromo-N'-quinazolin-4-ylbenzohydrazide
CID 75445250
4-[3-(2-methoxyethylcarbamoyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxylic acid
CID 69038949
1-[3-[(6-ethylquinazolin-4-yl)amino]phenyl]ethanone
CID 21002622

Frequently Asked Questions

What is the IUPAC name of 3-(quinazolin-4-ylamino)-N-[2-[2-[[3-(quinazolin-4-ylamino)benzoyl]amino]ethyldisulfanyl]ethyl]benzamide?
The IUPAC name of 3-(quinazolin-4-ylamino)-N-[2-[2-[[3-(quinazolin-4-ylamino)benzoyl]amino]ethyldisulfanyl]ethyl]benzamide (CID 139015878) is 3-(quinazolin-4-ylamino)-N-[2-[2-[[3-(quinazolin-4-ylamino)benzoyl]amino]ethyldisulfanyl]ethyl]benzamide.
What is the SMILES notation for 3-(quinazolin-4-ylamino)-N-[2-[2-[[3-(quinazolin-4-ylamino)benzoyl]amino]ethyldisulfanyl]ethyl]benzamide?
The canonical SMILES for 3-(quinazolin-4-ylamino)-N-[2-[2-[[3-(quinazolin-4-ylamino)benzoyl]amino]ethyldisulfanyl]ethyl]benzamide is O=C(NCCSSCCNC(=O)c1cccc(Nc2ncnc3ccccc23)c1)c1cccc(Nc2ncnc3ccccc23)c1.
What is the InChIKey of 3-(quinazolin-4-ylamino)-N-[2-[2-[[3-(quinazolin-4-ylamino)benzoyl]amino]ethyldisulfanyl]ethyl]benzamide?
The InChIKey is LUUJESSLBYFFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N8O2S2/c43-33(23-7-5-9-25(19-23)41-31-27-11-1-3-13-29(27)37-21-39-31)35-15-17-45-46-18-16-36-34(44)24-8-6-10-26(20-24)42-32-28-12-2-4-14-30(28)38-22-40-32/h1-14,19-22H,15-18H2,(H,35,43)(H,36,44)(H,37,39,41)(H,38,40,42).
What are the key properties of 3-(quinazolin-4-ylamino)-N-[2-[2-[[3-(quinazolin-4-ylamino)benzoyl]amino]ethyldisulfanyl]ethyl]benzamide?
3-(quinazolin-4-ylamino)-N-[2-[2-[[3-(quinazolin-4-ylamino)benzoyl]amino]ethyldisulfanyl]ethyl]benzamide has a molecular weight of 646.80 g/mol, XLogP of 6.60, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(quinazolin-4-ylamino)-N-[2-[2-[[3-(quinazolin-4-ylamino)benzoyl]amino]ethyldisulfanyl]ethyl]benzamide is sourced from PubChem (CID 139015878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).