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

C22H22BrN5O — CID 5328957

IUPACN-[4-(3-bromoanilino)quinazolin-6-yl]-4-[methyl(propan-2-yl)amino]but-2-ynamide
SMILESCC(C)N(C)CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C22H22BrN5O/c1-15(2)28(3)11-5-8-21(29)26-18-9-10-20-19(13-18)22(25-14-24-20)27-17-7-4-6-16(23)12-17/h4,6-7,9-10,12-15H,11H2,1-3H3,(H,26,29)(H,24,25,27)
InChIKeyINNDLQJCKYFJTJ-UHFFFAOYSA-N
MW452.36 g/mol
LogP4.42
Rot. Bonds5

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

N-[4-(3-bromoanilino)quinazolin-6-yl]-4-[methyl(propan-2-yl)amino]but-2-ynamide (PubChem CID 5328957) has the molecular formula C22H22BrN5O and a molecular weight of 452.36 g/mol. Its IUPAC name is N-[4-(3-bromoanilino)quinazolin-6-yl]-4-[methyl(propan-2-yl)amino]but-2-ynamide.

Molecular Properties

Compound NameN-[4-(3-bromoanilino)quinazolin-6-yl]-4-[methyl(propan-2-yl)amino]but-2-ynamide
PubChem CID5328957
Molecular FormulaC22H22BrN5O
Molecular Weight452.36 g/mol
Exact Mass451.10
IUPAC NameN-[4-(3-bromoanilino)quinazolin-6-yl]-4-[methyl(propan-2-yl)amino]but-2-ynamide
SMILESCC(C)N(C)CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C22H22BrN5O/c1-15(2)28(3)11-5-8-21(29)26-18-9-10-20-19(13-18)22(25-14-24-20)27-17-7-4-6-16(23)12-17/h4,6-7,9-10,12-15H,11H2,1-3H3,(H,26,29)(H,24,25,27)
InChIKeyINNDLQJCKYFJTJ-UHFFFAOYSA-N
XLogP4.42
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.36
LogP ≤ 54.42
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-[methyl(propan-2-yl)amino]but-2-ynamide?
The IUPAC name of N-[4-(3-bromoanilino)quinazolin-6-yl]-4-[methyl(propan-2-yl)amino]but-2-ynamide (CID 5328957) is N-[4-(3-bromoanilino)quinazolin-6-yl]-4-[methyl(propan-2-yl)amino]but-2-ynamide.
What is the SMILES notation for N-[4-(3-bromoanilino)quinazolin-6-yl]-4-[methyl(propan-2-yl)amino]but-2-ynamide?
The canonical SMILES for N-[4-(3-bromoanilino)quinazolin-6-yl]-4-[methyl(propan-2-yl)amino]but-2-ynamide is CC(C)N(C)CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1.
What is the InChIKey of N-[4-(3-bromoanilino)quinazolin-6-yl]-4-[methyl(propan-2-yl)amino]but-2-ynamide?
The InChIKey is INNDLQJCKYFJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN5O/c1-15(2)28(3)11-5-8-21(29)26-18-9-10-20-19(13-18)22(25-14-24-20)27-17-7-4-6-16(23)12-17/h4,6-7,9-10,12-15H,11H2,1-3H3,(H,26,29)(H,24,25,27).
What are the key properties of N-[4-(3-bromoanilino)quinazolin-6-yl]-4-[methyl(propan-2-yl)amino]but-2-ynamide?
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-[methyl(propan-2-yl)amino]but-2-ynamide has a molecular weight of 452.36 g/mol, XLogP of 4.42, 5 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-[methyl(propan-2-yl)amino]but-2-ynamide is sourced from PubChem (CID 5328957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).