N-[3-[(dimethylamino)methyl]-5-[(6-ethynyl-8-fluoroquinazolin-2-yl)amino]phenyl]acetamide

C21H20FN5O — CID 59325539

IUPACN-[3-[(dimethylamino)methyl]-5-[(6-ethynyl-8-fluoroquinazolin-2-yl)amino]phenyl]acetamide
SMILESC#Cc1cc(F)c2nc(Nc3cc(CN(C)C)cc(NC(C)=O)c3)ncc2c1
InChIInChI=1S/C21H20FN5O/c1-5-14-6-16-11-23-21(26-20(16)19(22)9-14)25-18-8-15(12-27(3)4)7-17(10-18)24-13(2)28/h1,6-11H,12H2,2-4H3,(H,24,28)(H,23,25,26)
InChIKeySJUUYCFRWWFPBN-UHFFFAOYSA-N
MW377.42 g/mol
LogP3.51
Rot. Bonds5

About N-[3-[(dimethylamino)methyl]-5-[(6-ethynyl-8-fluoroquinazolin-2-yl)amino]phenyl]acetamide

N-[3-[(dimethylamino)methyl]-5-[(6-ethynyl-8-fluoroquinazolin-2-yl)amino]phenyl]acetamide (PubChem CID 59325539) has the molecular formula C21H20FN5O and a molecular weight of 377.42 g/mol. Its IUPAC name is N-[3-[(dimethylamino)methyl]-5-[(6-ethynyl-8-fluoroquinazolin-2-yl)amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[(dimethylamino)methyl]-5-[(6-ethynyl-8-fluoroquinazolin-2-yl)amino]phenyl]acetamide
PubChem CID59325539
Molecular FormulaC21H20FN5O
Molecular Weight377.42 g/mol
Exact Mass377.17
IUPAC NameN-[3-[(dimethylamino)methyl]-5-[(6-ethynyl-8-fluoroquinazolin-2-yl)amino]phenyl]acetamide
SMILESC#Cc1cc(F)c2nc(Nc3cc(CN(C)C)cc(NC(C)=O)c3)ncc2c1
InChIInChI=1S/C21H20FN5O/c1-5-14-6-16-11-23-21(26-20(16)19(22)9-14)25-18-8-15(12-27(3)4)7-17(10-18)24-13(2)28/h1,6-11H,12H2,2-4H3,(H,24,28)(H,23,25,26)
InChIKeySJUUYCFRWWFPBN-UHFFFAOYSA-N
XLogP3.51
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 53.51
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-[3-[(dimethylamino)methyl]-5-[(6-ethynyl-8-fluoroquinazolin-2-yl)amino]phenyl]acetamide?
The IUPAC name of N-[3-[(dimethylamino)methyl]-5-[(6-ethynyl-8-fluoroquinazolin-2-yl)amino]phenyl]acetamide (CID 59325539) is N-[3-[(dimethylamino)methyl]-5-[(6-ethynyl-8-fluoroquinazolin-2-yl)amino]phenyl]acetamide.
What is the SMILES notation for N-[3-[(dimethylamino)methyl]-5-[(6-ethynyl-8-fluoroquinazolin-2-yl)amino]phenyl]acetamide?
The canonical SMILES for N-[3-[(dimethylamino)methyl]-5-[(6-ethynyl-8-fluoroquinazolin-2-yl)amino]phenyl]acetamide is C#Cc1cc(F)c2nc(Nc3cc(CN(C)C)cc(NC(C)=O)c3)ncc2c1.
What is the InChIKey of N-[3-[(dimethylamino)methyl]-5-[(6-ethynyl-8-fluoroquinazolin-2-yl)amino]phenyl]acetamide?
The InChIKey is SJUUYCFRWWFPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O/c1-5-14-6-16-11-23-21(26-20(16)19(22)9-14)25-18-8-15(12-27(3)4)7-17(10-18)24-13(2)28/h1,6-11H,12H2,2-4H3,(H,24,28)(H,23,25,26).
What are the key properties of N-[3-[(dimethylamino)methyl]-5-[(6-ethynyl-8-fluoroquinazolin-2-yl)amino]phenyl]acetamide?
N-[3-[(dimethylamino)methyl]-5-[(6-ethynyl-8-fluoroquinazolin-2-yl)amino]phenyl]acetamide has a molecular weight of 377.42 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(dimethylamino)methyl]-5-[(6-ethynyl-8-fluoroquinazolin-2-yl)amino]phenyl]acetamide is sourced from PubChem (CID 59325539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).