N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(dibutylamino)but-2-ynamide

C26H29ClFN5O — CID 11518637

IUPACN-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(dibutylamino)but-2-ynamide
SMILESCCCCN(CC#CC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1)CCCC
InChIInChI=1S/C26H29ClFN5O/c1-3-5-13-33(14-6-4-2)15-7-8-25(34)31-19-10-12-24-21(16-19)26(30-18-29-24)32-20-9-11-23(28)22(27)17-20/h9-12,16-18H,3-6,13-15H2,1-2H3,(H,31,34)(H,29,30,32)
InChIKeyJCUNURGXJBYRFK-UHFFFAOYSA-N
MW482.00 g/mol
LogP6.01
Rot. Bonds10

About N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(dibutylamino)but-2-ynamide

N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(dibutylamino)but-2-ynamide (PubChem CID 11518637) has the molecular formula C26H29ClFN5O and a molecular weight of 482.00 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(dibutylamino)but-2-ynamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(dibutylamino)but-2-ynamide
PubChem CID11518637
Molecular FormulaC26H29ClFN5O
Molecular Weight482.00 g/mol
Exact Mass481.20
IUPAC NameN-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(dibutylamino)but-2-ynamide
SMILESCCCCN(CC#CC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1)CCCC
InChIInChI=1S/C26H29ClFN5O/c1-3-5-13-33(14-6-4-2)15-7-8-25(34)31-19-10-12-24-21(16-19)26(30-18-29-24)32-20-9-11-23(28)22(27)17-20/h9-12,16-18H,3-6,13-15H2,1-2H3,(H,31,34)(H,29,30,32)
InChIKeyJCUNURGXJBYRFK-UHFFFAOYSA-N
XLogP6.01
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.00
LogP ≤ 56.01
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-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(dibutylamino)but-2-ynamide?
The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(dibutylamino)but-2-ynamide (CID 11518637) is N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(dibutylamino)but-2-ynamide.
What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(dibutylamino)but-2-ynamide?
The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(dibutylamino)but-2-ynamide is CCCCN(CC#CC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1)CCCC.
What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(dibutylamino)but-2-ynamide?
The InChIKey is JCUNURGXJBYRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFN5O/c1-3-5-13-33(14-6-4-2)15-7-8-25(34)31-19-10-12-24-21(16-19)26(30-18-29-24)32-20-9-11-23(28)22(27)17-20/h9-12,16-18H,3-6,13-15H2,1-2H3,(H,31,34)(H,29,30,32).
What are the key properties of N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(dibutylamino)but-2-ynamide?
N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(dibutylamino)but-2-ynamide has a molecular weight of 482.00 g/mol, XLogP of 6.01, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(dibutylamino)but-2-ynamide is sourced from PubChem (CID 11518637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).