N-[4-(3-bromoanilino)quinazolin-6-yl]-4-thiomorpholin-4-ylbut-2-ynamide

C22H20BrN5OS — CID 5328962

IUPACN-[4-(3-bromoanilino)quinazolin-6-yl]-4-thiomorpholin-4-ylbut-2-ynamide
SMILESO=C(C#CCN1CCSCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C22H20BrN5OS/c23-16-3-1-4-17(13-16)27-22-19-14-18(6-7-20(19)24-15-25-22)26-21(29)5-2-8-28-9-11-30-12-10-28/h1,3-4,6-7,13-15H,8-12H2,(H,26,29)(H,24,25,27)
InChIKeyMXFUQFIEHKHLRL-UHFFFAOYSA-N
MW482.41 g/mol
LogP4.13
Rot. Bonds4

About N-[4-(3-bromoanilino)quinazolin-6-yl]-4-thiomorpholin-4-ylbut-2-ynamide

N-[4-(3-bromoanilino)quinazolin-6-yl]-4-thiomorpholin-4-ylbut-2-ynamide (PubChem CID 5328962) has the molecular formula C22H20BrN5OS and a molecular weight of 482.41 g/mol. Its IUPAC name is N-[4-(3-bromoanilino)quinazolin-6-yl]-4-thiomorpholin-4-ylbut-2-ynamide.

Molecular Properties

Compound NameN-[4-(3-bromoanilino)quinazolin-6-yl]-4-thiomorpholin-4-ylbut-2-ynamide
PubChem CID5328962
Molecular FormulaC22H20BrN5OS
Molecular Weight482.41 g/mol
Exact Mass481.06
IUPAC NameN-[4-(3-bromoanilino)quinazolin-6-yl]-4-thiomorpholin-4-ylbut-2-ynamide
SMILESO=C(C#CCN1CCSCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C22H20BrN5OS/c23-16-3-1-4-17(13-16)27-22-19-14-18(6-7-20(19)24-15-25-22)26-21(29)5-2-8-28-9-11-30-12-10-28/h1,3-4,6-7,13-15H,8-12H2,(H,26,29)(H,24,25,27)
InChIKeyMXFUQFIEHKHLRL-UHFFFAOYSA-N
XLogP4.13
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.41
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-bromoanilino)quinazolin-6-yl]-3-(4-methylpiperazin-1-yl)propanamide
CID 46831435
N-[4-(3-bromoanilino)quinazolin-6-yl]-2-(1-methylpiperidin-4-ylidene)acetamide
CID 59382717
(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-oxopent-2-enamide
CID 5329078
N-[4-(3-bromoanilino)quinazolin-6-yl]-2-(3-chlorophenyl)acetamide
CID 174705931
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dimethylamino)butanamide
CID 44629538
N-[4-(3-bromoanilino)quinazolin-6-yl]-7-isothiocyanatoheptanamide
CID 127045031
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-methoxybenzamide
CID 71761877
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-nitrobenzamide
CID 71761875
4-N-(3-bromophenyl)-6-N-butan-2-ylquinazoline-4,6-diamine
CID 152645355
3-[[6-(but-2-ynoylamino)quinazolin-4-yl]amino]-N-pyridin-2-ylbenzamide
CID 121273488
N-[4-(3-bromoanilino)quinazolin-6-yl]-3-propan-2-yl-1,2,4-thiadiazole-5-carboxamide
CID 45141352
1-(4-bromophenyl)-3-[4-(3-methoxyanilino)quinazolin-6-yl]urea
CID 44569335

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromoanilino)quinazolin-6-yl]-4-thiomorpholin-4-ylbut-2-ynamide?
The IUPAC name of N-[4-(3-bromoanilino)quinazolin-6-yl]-4-thiomorpholin-4-ylbut-2-ynamide (CID 5328962) is N-[4-(3-bromoanilino)quinazolin-6-yl]-4-thiomorpholin-4-ylbut-2-ynamide.
What is the SMILES notation for N-[4-(3-bromoanilino)quinazolin-6-yl]-4-thiomorpholin-4-ylbut-2-ynamide?
The canonical SMILES for N-[4-(3-bromoanilino)quinazolin-6-yl]-4-thiomorpholin-4-ylbut-2-ynamide is O=C(C#CCN1CCSCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1.
What is the InChIKey of N-[4-(3-bromoanilino)quinazolin-6-yl]-4-thiomorpholin-4-ylbut-2-ynamide?
The InChIKey is MXFUQFIEHKHLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN5OS/c23-16-3-1-4-17(13-16)27-22-19-14-18(6-7-20(19)24-15-25-22)26-21(29)5-2-8-28-9-11-30-12-10-28/h1,3-4,6-7,13-15H,8-12H2,(H,26,29)(H,24,25,27).
What are the key properties of N-[4-(3-bromoanilino)quinazolin-6-yl]-4-thiomorpholin-4-ylbut-2-ynamide?
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-thiomorpholin-4-ylbut-2-ynamide has a molecular weight of 482.41 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bromoanilino)quinazolin-6-yl]-4-thiomorpholin-4-ylbut-2-ynamide is sourced from PubChem (CID 5328962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).