3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-1-(2-methoxyethyl)azetidine-3-carboxamide

C24H28ClFN6O3 — CID 11526238

IUPAC3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-1-(2-methoxyethyl)azetidine-3-carboxamide
SMILESCOCCN1CC(C(N)=O)(N(C)Cc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)C1
InChIInChI=1S/C24H28ClFN6O3/c1-31(24(23(27)33)12-32(13-24)7-8-34-2)11-15-9-16-19(10-20(15)35-3)28-14-29-22(16)30-18-6-4-5-17(25)21(18)26/h4-6,9-10,14H,7-8,11-13H2,1-3H3,(H2,27,33)(H,28,29,30)
InChIKeyIKXPVMNZZLUFCI-UHFFFAOYSA-N
MW502.98 g/mol
LogP2.79
Rot. Bonds10

About 3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-1-(2-methoxyethyl)azetidine-3-carboxamide

3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-1-(2-methoxyethyl)azetidine-3-carboxamide (PubChem CID 11526238) has the molecular formula C24H28ClFN6O3 and a molecular weight of 502.98 g/mol. Its IUPAC name is 3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-1-(2-methoxyethyl)azetidine-3-carboxamide.

Molecular Properties

Compound Name3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-1-(2-methoxyethyl)azetidine-3-carboxamide
PubChem CID11526238
Molecular FormulaC24H28ClFN6O3
Molecular Weight502.98 g/mol
Exact Mass502.19
IUPAC Name3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-1-(2-methoxyethyl)azetidine-3-carboxamide
SMILESCOCCN1CC(C(N)=O)(N(C)Cc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)C1
InChIInChI=1S/C24H28ClFN6O3/c1-31(24(23(27)33)12-32(13-24)7-8-34-2)11-15-9-16-19(10-20(15)35-3)28-14-29-22(16)30-18-6-4-5-17(25)21(18)26/h4-6,9-10,14H,7-8,11-13H2,1-3H3,(H2,27,33)(H,28,29,30)
InChIKeyIKXPVMNZZLUFCI-UHFFFAOYSA-N
XLogP2.79
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.98
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-1-(2-methoxyethyl)azetidine-3-carboxamide?
The IUPAC name of 3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-1-(2-methoxyethyl)azetidine-3-carboxamide (CID 11526238) is 3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-1-(2-methoxyethyl)azetidine-3-carboxamide.
What is the SMILES notation for 3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-1-(2-methoxyethyl)azetidine-3-carboxamide?
The canonical SMILES for 3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-1-(2-methoxyethyl)azetidine-3-carboxamide is COCCN1CC(C(N)=O)(N(C)Cc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)C1.
What is the InChIKey of 3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-1-(2-methoxyethyl)azetidine-3-carboxamide?
The InChIKey is IKXPVMNZZLUFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClFN6O3/c1-31(24(23(27)33)12-32(13-24)7-8-34-2)11-15-9-16-19(10-20(15)35-3)28-14-29-22(16)30-18-6-4-5-17(25)21(18)26/h4-6,9-10,14H,7-8,11-13H2,1-3H3,(H2,27,33)(H,28,29,30).
What are the key properties of 3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-1-(2-methoxyethyl)azetidine-3-carboxamide?
3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-1-(2-methoxyethyl)azetidine-3-carboxamide has a molecular weight of 502.98 g/mol, XLogP of 2.79, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-1-(2-methoxyethyl)azetidine-3-carboxamide is sourced from PubChem (CID 11526238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).