N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dipropylamino)but-2-ynamide

C24H26BrN5O — CID 5328956

IUPACN-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dipropylamino)but-2-ynamide
SMILESCCCN(CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)CCC
InChIInChI=1S/C24H26BrN5O/c1-3-12-30(13-4-2)14-6-9-23(31)28-20-10-11-22-21(16-20)24(27-17-26-22)29-19-8-5-7-18(25)15-19/h5,7-8,10-11,15-17H,3-4,12-14H2,1-2H3,(H,28,31)(H,26,27,29)
InChIKeyHYIYITLSLFGRPG-UHFFFAOYSA-N
MW480.41 g/mol
LogP5.20
Rot. Bonds8

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

N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dipropylamino)but-2-ynamide (PubChem CID 5328956) 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-(dipropylamino)but-2-ynamide.

Molecular Properties

Compound NameN-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dipropylamino)but-2-ynamide
PubChem CID5328956
Molecular FormulaC24H26BrN5O
Molecular Weight480.41 g/mol
Exact Mass479.13
IUPAC NameN-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dipropylamino)but-2-ynamide
SMILESCCCN(CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)CCC
InChIInChI=1S/C24H26BrN5O/c1-3-12-30(13-4-2)14-6-9-23(31)28-20-10-11-22-21(16-20)24(27-17-26-22)29-19-8-5-7-18(25)15-19/h5,7-8,10-11,15-17H,3-4,12-14H2,1-2H3,(H,28,31)(H,26,27,29)
InChIKeyHYIYITLSLFGRPG-UHFFFAOYSA-N
XLogP5.20
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
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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Related Compounds

Pd 168393
CID 4708
N4-(3-Bromophenyl)quinazoline-4,6-diamine
CID 5328042
N-(4-((3-bromophenyl)amino)-6-quinazolinyl)-2-butynamide
CID 2776
(2E)-N-(4-((3-bromophenyl)amino)quinazolin-6-yl)-4-(dimethylamino)but-2-enamide
CID 5328969
N-(4-Phenylamino-quinazolin-6-YL)-acrylamide
CID 10401956
4-N-(3-bromophenyl)-7-N,7-N-dimethylpyrido[4,3-d]pyrimidine-4,7-diamine
CID 5328253
N4-(3-bromophenyl)-4,6,7-Quinazolinetriamine
CID 2426
6-Amino-4-[(3-bromophenyl)amino]-7-(methylamino)quinazoline
CID 4706
PD 174265
CID 4709
7-Amino-4-[(3-bromophenyl)amino]quinazoline
CID 5328045
N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}-4-[methyl(prop-2-en-1-yl)amino]but-2-ynamide
CID 5328959
(2E)-N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}but-2-enamide
CID 5328982

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dipropylamino)but-2-ynamide?
The IUPAC name of N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dipropylamino)but-2-ynamide (CID 5328956) is N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dipropylamino)but-2-ynamide.
What is the SMILES notation for N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dipropylamino)but-2-ynamide?
The canonical SMILES for N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dipropylamino)but-2-ynamide is CCCN(CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)CCC.
What is the InChIKey of N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dipropylamino)but-2-ynamide?
The InChIKey is HYIYITLSLFGRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrN5O/c1-3-12-30(13-4-2)14-6-9-23(31)28-20-10-11-22-21(16-20)24(27-17-26-22)29-19-8-5-7-18(25)15-19/h5,7-8,10-11,15-17H,3-4,12-14H2,1-2H3,(H,28,31)(H,26,27,29).
What are the key properties of N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dipropylamino)but-2-ynamide?
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dipropylamino)but-2-ynamide has a molecular weight of 480.41 g/mol, XLogP of 5.20, 8 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-(dipropylamino)but-2-ynamide is sourced from PubChem (CID 5328956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).