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

C24H25ClFN5O — CID 11719423

IUPACN-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-[di(propan-2-yl)amino]but-2-ynamide
SMILESCC(C)N(CC#CC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1)C(C)C
InChIInChI=1S/C24H25ClFN5O/c1-15(2)31(16(3)4)11-5-6-23(32)29-17-8-10-22-19(12-17)24(28-14-27-22)30-18-7-9-21(26)20(25)13-18/h7-10,12-16H,11H2,1-4H3,(H,29,32)(H,27,28,30)
InChIKeyUMWZSZYWDMVROC-UHFFFAOYSA-N
MW453.95 g/mol
LogP5.23
Rot. Bonds6

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

N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-[di(propan-2-yl)amino]but-2-ynamide (PubChem CID 11719423) has the molecular formula C24H25ClFN5O and a molecular weight of 453.95 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-[di(propan-2-yl)amino]but-2-ynamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-[di(propan-2-yl)amino]but-2-ynamide
PubChem CID11719423
Molecular FormulaC24H25ClFN5O
Molecular Weight453.95 g/mol
Exact Mass453.17
IUPAC NameN-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-[di(propan-2-yl)amino]but-2-ynamide
SMILESCC(C)N(CC#CC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1)C(C)C
InChIInChI=1S/C24H25ClFN5O/c1-15(2)31(16(3)4)11-5-6-23(32)29-17-8-10-22-19(12-17)24(28-14-27-22)30-18-7-9-21(26)20(25)13-18/h7-10,12-16H,11H2,1-4H3,(H,29,32)(H,27,28,30)
InChIKeyUMWZSZYWDMVROC-UHFFFAOYSA-N
XLogP5.23
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.95
LogP ≤ 55.23
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-[di(propan-2-yl)amino]but-2-ynamide?
The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-[di(propan-2-yl)amino]but-2-ynamide (CID 11719423) is N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-[di(propan-2-yl)amino]but-2-ynamide.
What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-[di(propan-2-yl)amino]but-2-ynamide?
The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-[di(propan-2-yl)amino]but-2-ynamide is CC(C)N(CC#CC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1)C(C)C.
What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-[di(propan-2-yl)amino]but-2-ynamide?
The InChIKey is UMWZSZYWDMVROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN5O/c1-15(2)31(16(3)4)11-5-6-23(32)29-17-8-10-22-19(12-17)24(28-14-27-22)30-18-7-9-21(26)20(25)13-18/h7-10,12-16H,11H2,1-4H3,(H,29,32)(H,27,28,30).
What are the key properties of N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-[di(propan-2-yl)amino]but-2-ynamide?
N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-[di(propan-2-yl)amino]but-2-ynamide has a molecular weight of 453.95 g/mol, XLogP of 5.23, 6 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-[di(propan-2-yl)amino]but-2-ynamide is sourced from PubChem (CID 11719423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).