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

C22H24ClFN6O2 — CID 11532676

IUPAC3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-1-methylazetidine-3-carboxamide
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)C1(C(N)=O)CN(C)C1
InChIInChI=1S/C22H24ClFN6O2/c1-29-10-22(11-29,21(25)31)30(2)9-13-7-14-17(8-18(13)32-3)26-12-27-20(14)28-16-6-4-5-15(23)19(16)24/h4-8,12H,9-11H2,1-3H3,(H2,25,31)(H,26,27,28)
InChIKeySGSZBDPHZWMJPU-UHFFFAOYSA-N
MW458.93 g/mol
LogP2.78
Rot. Bonds7

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

3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-1-methylazetidine-3-carboxamide (PubChem CID 11532676) has the molecular formula C22H24ClFN6O2 and a molecular weight of 458.93 g/mol. Its IUPAC name is 3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-1-methylazetidine-3-carboxamide.

Molecular Properties

Compound Name3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-1-methylazetidine-3-carboxamide
PubChem CID11532676
Molecular FormulaC22H24ClFN6O2
Molecular Weight458.93 g/mol
Exact Mass458.16
IUPAC Name3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-1-methylazetidine-3-carboxamide
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)C1(C(N)=O)CN(C)C1
InChIInChI=1S/C22H24ClFN6O2/c1-29-10-22(11-29,21(25)31)30(2)9-13-7-14-17(8-18(13)32-3)26-12-27-20(14)28-16-6-4-5-15(23)19(16)24/h4-8,12H,9-11H2,1-3H3,(H2,25,31)(H,26,27,28)
InChIKeySGSZBDPHZWMJPU-UHFFFAOYSA-N
XLogP2.78
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.93
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-methylazetidine-3-carboxamide?
The IUPAC name of 3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-1-methylazetidine-3-carboxamide (CID 11532676) is 3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-1-methylazetidine-3-carboxamide.
What is the SMILES notation for 3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-1-methylazetidine-3-carboxamide?
The canonical SMILES for 3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-1-methylazetidine-3-carboxamide is COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)C1(C(N)=O)CN(C)C1.
What is the InChIKey of 3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-1-methylazetidine-3-carboxamide?
The InChIKey is SGSZBDPHZWMJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN6O2/c1-29-10-22(11-29,21(25)31)30(2)9-13-7-14-17(8-18(13)32-3)26-12-27-20(14)28-16-6-4-5-15(23)19(16)24/h4-8,12H,9-11H2,1-3H3,(H2,25,31)(H,26,27,28).
What are the key properties of 3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-1-methylazetidine-3-carboxamide?
3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-1-methylazetidine-3-carboxamide has a molecular weight of 458.93 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-methylazetidine-3-carboxamide is sourced from PubChem (CID 11532676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).