N-[4-[(7-fluoro-5-methoxyquinazolin-4-yl)amino]phenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide

C22H22FN7O2 — CID 135367200

IUPACN-[4-[(7-fluoro-5-methoxyquinazolin-4-yl)amino]phenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide
SMILESCOc1cc(F)cc2ncnc(Nc3ccc(NC(=O)Cn4cc(C(C)C)nn4)cc3)c12
InChIInChI=1S/C22H22FN7O2/c1-13(2)18-10-30(29-28-18)11-20(31)26-15-4-6-16(7-5-15)27-22-21-17(24-12-25-22)8-14(23)9-19(21)32-3/h4-10,12-13H,11H2,1-3H3,(H,26,31)(H,24,25,27)
InChIKeyDBUMUPLPCJEQCS-UHFFFAOYSA-N
MW435.46 g/mol
LogP3.87
Rot. Bonds7

About N-[4-[(7-fluoro-5-methoxyquinazolin-4-yl)amino]phenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide

N-[4-[(7-fluoro-5-methoxyquinazolin-4-yl)amino]phenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide (PubChem CID 135367200) has the molecular formula C22H22FN7O2 and a molecular weight of 435.46 g/mol. Its IUPAC name is N-[4-[(7-fluoro-5-methoxyquinazolin-4-yl)amino]phenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-[(7-fluoro-5-methoxyquinazolin-4-yl)amino]phenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide
PubChem CID135367200
Molecular FormulaC22H22FN7O2
Molecular Weight435.46 g/mol
Exact Mass435.18
IUPAC NameN-[4-[(7-fluoro-5-methoxyquinazolin-4-yl)amino]phenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide
SMILESCOc1cc(F)cc2ncnc(Nc3ccc(NC(=O)Cn4cc(C(C)C)nn4)cc3)c12
InChIInChI=1S/C22H22FN7O2/c1-13(2)18-10-30(29-28-18)11-20(31)26-15-4-6-16(7-5-15)27-22-21-17(24-12-25-22)8-14(23)9-19(21)32-3/h4-10,12-13H,11H2,1-3H3,(H,26,31)(H,24,25,27)
InChIKeyDBUMUPLPCJEQCS-UHFFFAOYSA-N
XLogP3.87
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[[5-ethoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide
CID 135367784
N-[4-[[5-ethoxy-7-(oxan-4-yloxy)quinazolin-4-yl]amino]phenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide
CID 135367214
N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide;4-methylbenzenesulfonic acid
CID 135367697
1-[4-[[7-[2-(dimethylamino)ethoxy]-5-methoxyquinazolin-4-yl]amino]phenyl]-3-(4-propan-2-yltriazol-1-yl)propan-2-one
CID 161491333
N-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluorophenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide
CID 135368212
2-[4-(1-hydroxyethyl)triazol-1-yl]-N-(4-methoxyphenyl)acetamide
CID 80742697
2-[4-(1-hydroxyethyl)triazol-1-yl]-N-(4-nitrophenyl)acetamide
CID 81436112
1-[2-(3-fluoro-4-methoxyanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 66289937
2-[4-(1-aminoethyl)triazol-1-yl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 114419794
methyl 3-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]anilino]-3-oxopropanoate
CID 168927366
N-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]triazol-4-yl]-2-methylpropanamide
CID 112521514
methyl 2-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]acetate
CID 95721059

Frequently Asked Questions

What is the IUPAC name of N-[4-[(7-fluoro-5-methoxyquinazolin-4-yl)amino]phenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide?
The IUPAC name of N-[4-[(7-fluoro-5-methoxyquinazolin-4-yl)amino]phenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide (CID 135367200) is N-[4-[(7-fluoro-5-methoxyquinazolin-4-yl)amino]phenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide.
What is the SMILES notation for N-[4-[(7-fluoro-5-methoxyquinazolin-4-yl)amino]phenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide?
The canonical SMILES for N-[4-[(7-fluoro-5-methoxyquinazolin-4-yl)amino]phenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide is COc1cc(F)cc2ncnc(Nc3ccc(NC(=O)Cn4cc(C(C)C)nn4)cc3)c12.
What is the InChIKey of N-[4-[(7-fluoro-5-methoxyquinazolin-4-yl)amino]phenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide?
The InChIKey is DBUMUPLPCJEQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O2/c1-13(2)18-10-30(29-28-18)11-20(31)26-15-4-6-16(7-5-15)27-22-21-17(24-12-25-22)8-14(23)9-19(21)32-3/h4-10,12-13H,11H2,1-3H3,(H,26,31)(H,24,25,27).
What are the key properties of N-[4-[(7-fluoro-5-methoxyquinazolin-4-yl)amino]phenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide?
N-[4-[(7-fluoro-5-methoxyquinazolin-4-yl)amino]phenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide has a molecular weight of 435.46 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(7-fluoro-5-methoxyquinazolin-4-yl)amino]phenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide is sourced from PubChem (CID 135367200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).