N-[4-(3-bromoanilino)quinazolin-6-yl]-4-[di(propan-2-yl)amino]but-2-ynamide

C24H26BrN5O — CID 5328958

IUPACN-[4-(3-bromoanilino)quinazolin-6-yl]-4-[di(propan-2-yl)amino]but-2-ynamide
SMILESCC(C)N(CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)C(C)C
InChIInChI=1S/C24H26BrN5O/c1-16(2)30(17(3)4)12-6-9-23(31)28-20-10-11-22-21(14-20)24(27-15-26-22)29-19-8-5-7-18(25)13-19/h5,7-8,10-11,13-17H,12H2,1-4H3,(H,28,31)(H,26,27,29)
InChIKeyOZIQEFLVKCIGLR-UHFFFAOYSA-N
MW480.41 g/mol
LogP5.20
Rot. Bonds6

About N-[4-(3-bromoanilino)quinazolin-6-yl]-4-[di(propan-2-yl)amino]but-2-ynamide

N-[4-(3-bromoanilino)quinazolin-6-yl]-4-[di(propan-2-yl)amino]but-2-ynamide (PubChem CID 5328958) has the molecular formula C24H26BrN5O and a molecular weight of 480.41 g/mol. Its IUPAC name is N-[4-(3-bromoanilino)quinazolin-6-yl]-4-[di(propan-2-yl)amino]but-2-ynamide.

Molecular Properties

Compound NameN-[4-(3-bromoanilino)quinazolin-6-yl]-4-[di(propan-2-yl)amino]but-2-ynamide
PubChem CID5328958
Molecular FormulaC24H26BrN5O
Molecular Weight480.41 g/mol
Exact Mass479.13
IUPAC NameN-[4-(3-bromoanilino)quinazolin-6-yl]-4-[di(propan-2-yl)amino]but-2-ynamide
SMILESCC(C)N(CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)C(C)C
InChIInChI=1S/C24H26BrN5O/c1-16(2)30(17(3)4)12-6-9-23(31)28-20-10-11-22-21(14-20)24(27-15-26-22)29-19-8-5-7-18(25)13-19/h5,7-8,10-11,13-17H,12H2,1-4H3,(H,28,31)(H,26,27,29)
InChIKeyOZIQEFLVKCIGLR-UHFFFAOYSA-N
XLogP5.20
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.41
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromoanilino)quinazolin-6-yl]-4-[di(propan-2-yl)amino]but-2-ynamide?
The IUPAC name of N-[4-(3-bromoanilino)quinazolin-6-yl]-4-[di(propan-2-yl)amino]but-2-ynamide (CID 5328958) is N-[4-(3-bromoanilino)quinazolin-6-yl]-4-[di(propan-2-yl)amino]but-2-ynamide.
What is the SMILES notation for N-[4-(3-bromoanilino)quinazolin-6-yl]-4-[di(propan-2-yl)amino]but-2-ynamide?
The canonical SMILES for N-[4-(3-bromoanilino)quinazolin-6-yl]-4-[di(propan-2-yl)amino]but-2-ynamide is CC(C)N(CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)C(C)C.
What is the InChIKey of N-[4-(3-bromoanilino)quinazolin-6-yl]-4-[di(propan-2-yl)amino]but-2-ynamide?
The InChIKey is OZIQEFLVKCIGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrN5O/c1-16(2)30(17(3)4)12-6-9-23(31)28-20-10-11-22-21(14-20)24(27-15-26-22)29-19-8-5-7-18(25)13-19/h5,7-8,10-11,13-17H,12H2,1-4H3,(H,28,31)(H,26,27,29).
What are the key properties of N-[4-(3-bromoanilino)quinazolin-6-yl]-4-[di(propan-2-yl)amino]but-2-ynamide?
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-[di(propan-2-yl)amino]but-2-ynamide has a molecular weight of 480.41 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bromoanilino)quinazolin-6-yl]-4-[di(propan-2-yl)amino]but-2-ynamide is sourced from PubChem (CID 5328958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).