N-[4-(3-bromoanilino)-7-[3-(diethylamino)propylsulfanyl]quinazolin-6-yl]prop-2-enamide

C24H28BrN5OS — CID 10815675

IUPACN-[4-(3-bromoanilino)-7-[3-(diethylamino)propylsulfanyl]quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cc1SCCCN(CC)CC
InChIInChI=1S/C24H28BrN5OS/c1-4-23(31)29-21-14-19-20(15-22(21)32-12-8-11-30(5-2)6-3)26-16-27-24(19)28-18-10-7-9-17(25)13-18/h4,7,9-10,13-16H,1,5-6,8,11-12H2,2-3H3,(H,29,31)(H,26,27,28)
InChIKeyDHTCKGXFZBUXRM-UHFFFAOYSA-N
MW514.49 g/mol
LogP6.08
Rot. Bonds11

About N-[4-(3-bromoanilino)-7-[3-(diethylamino)propylsulfanyl]quinazolin-6-yl]prop-2-enamide

N-[4-(3-bromoanilino)-7-[3-(diethylamino)propylsulfanyl]quinazolin-6-yl]prop-2-enamide (PubChem CID 10815675) has the molecular formula C24H28BrN5OS and a molecular weight of 514.49 g/mol. Its IUPAC name is N-[4-(3-bromoanilino)-7-[3-(diethylamino)propylsulfanyl]quinazolin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(3-bromoanilino)-7-[3-(diethylamino)propylsulfanyl]quinazolin-6-yl]prop-2-enamide
PubChem CID10815675
Molecular FormulaC24H28BrN5OS
Molecular Weight514.49 g/mol
Exact Mass513.12
IUPAC NameN-[4-(3-bromoanilino)-7-[3-(diethylamino)propylsulfanyl]quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cc1SCCCN(CC)CC
InChIInChI=1S/C24H28BrN5OS/c1-4-23(31)29-21-14-19-20(15-22(21)32-12-8-11-30(5-2)6-3)26-16-27-24(19)28-18-10-7-9-17(25)13-18/h4,7,9-10,13-16H,1,5-6,8,11-12H2,2-3H3,(H,29,31)(H,26,27,28)
InChIKeyDHTCKGXFZBUXRM-UHFFFAOYSA-N
XLogP6.08
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.49
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromoanilino)-7-[3-(diethylamino)propylsulfanyl]quinazolin-6-yl]prop-2-enamide?
The IUPAC name of N-[4-(3-bromoanilino)-7-[3-(diethylamino)propylsulfanyl]quinazolin-6-yl]prop-2-enamide (CID 10815675) is N-[4-(3-bromoanilino)-7-[3-(diethylamino)propylsulfanyl]quinazolin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[4-(3-bromoanilino)-7-[3-(diethylamino)propylsulfanyl]quinazolin-6-yl]prop-2-enamide?
The canonical SMILES for N-[4-(3-bromoanilino)-7-[3-(diethylamino)propylsulfanyl]quinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cc1SCCCN(CC)CC.
What is the InChIKey of N-[4-(3-bromoanilino)-7-[3-(diethylamino)propylsulfanyl]quinazolin-6-yl]prop-2-enamide?
The InChIKey is DHTCKGXFZBUXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrN5OS/c1-4-23(31)29-21-14-19-20(15-22(21)32-12-8-11-30(5-2)6-3)26-16-27-24(19)28-18-10-7-9-17(25)13-18/h4,7,9-10,13-16H,1,5-6,8,11-12H2,2-3H3,(H,29,31)(H,26,27,28).
What are the key properties of N-[4-(3-bromoanilino)-7-[3-(diethylamino)propylsulfanyl]quinazolin-6-yl]prop-2-enamide?
N-[4-(3-bromoanilino)-7-[3-(diethylamino)propylsulfanyl]quinazolin-6-yl]prop-2-enamide has a molecular weight of 514.49 g/mol, XLogP of 6.08, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bromoanilino)-7-[3-(diethylamino)propylsulfanyl]quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 10815675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).