3-[1-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]propan-2-ylamino]azetidine-3-carboxamide

C22H24ClFN6O2 — CID 69283793

IUPAC3-[1-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]propan-2-ylamino]azetidine-3-carboxamide
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CC(C)NC1(C(N)=O)CNC1
InChIInChI=1S/C22H24ClFN6O2/c1-12(30-22(21(25)31)9-26-10-22)6-13-7-14-17(8-18(13)32-2)27-11-28-20(14)29-16-5-3-4-15(23)19(16)24/h3-5,7-8,11-12,26,30H,6,9-10H2,1-2H3,(H2,25,31)(H,27,28,29)
InChIKeyQMXXSQGTFDWXIZ-UHFFFAOYSA-N
MW458.93 g/mol
LogP2.52
Rot. Bonds8

About 3-[1-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]propan-2-ylamino]azetidine-3-carboxamide

3-[1-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]propan-2-ylamino]azetidine-3-carboxamide (PubChem CID 69283793) has the molecular formula C22H24ClFN6O2 and a molecular weight of 458.93 g/mol. Its IUPAC name is 3-[1-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]propan-2-ylamino]azetidine-3-carboxamide.

Molecular Properties

Compound Name3-[1-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]propan-2-ylamino]azetidine-3-carboxamide
PubChem CID69283793
Molecular FormulaC22H24ClFN6O2
Molecular Weight458.93 g/mol
Exact Mass458.16
IUPAC Name3-[1-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]propan-2-ylamino]azetidine-3-carboxamide
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CC(C)NC1(C(N)=O)CNC1
InChIInChI=1S/C22H24ClFN6O2/c1-12(30-22(21(25)31)9-26-10-22)6-13-7-14-17(8-18(13)32-2)27-11-28-20(14)29-16-5-3-4-15(23)19(16)24/h3-5,7-8,11-12,26,30H,6,9-10H2,1-2H3,(H2,25,31)(H,27,28,29)
InChIKeyQMXXSQGTFDWXIZ-UHFFFAOYSA-N
XLogP2.52
TPSA114.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.93
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-[1-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]propan-2-ylamino]azetidine-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]cyclopent-3-ene-1-carboxamide
CID 11597705
2-amino-N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]acetamide
CID 69047706
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[(propan-2-ylamino)methyl]quinazolin-4-amine
CID 69047474
3-amino-N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]propanamide
CID 69048732
3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]piperidine-3-carboxylic acid
CID 69048108
N-(3-chloro-2-fluorophenyl)-6-(chloromethyl)-7-methoxyquinazolin-4-amine;ethane
CID 143086548
(2S)-N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(propan-2-ylamino)propanamide
CID 69046767
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-(methylaminomethyl)quinazolin-4-amine
CID 141120249
1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]piperazine-2-carboxamide
CID 59807423
3-[[4-[2-fluoro-3-(iodomethyl)anilino]-7-methoxyquinazolin-6-yl]methyl-methylamino]azetidine-3-carboxamide
CID 89316297
4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-1-(cyclopropylmethyl)piperidine-4-carboxamide;4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]piperidine-4-carboxamide
CID 160909883
(2R)-1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-4-hydroperoxypyrrolidine-2-carboxamide
CID 87879047

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]propan-2-ylamino]azetidine-3-carboxamide?
The IUPAC name of 3-[1-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]propan-2-ylamino]azetidine-3-carboxamide (CID 69283793) is 3-[1-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]propan-2-ylamino]azetidine-3-carboxamide.
What is the SMILES notation for 3-[1-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]propan-2-ylamino]azetidine-3-carboxamide?
The canonical SMILES for 3-[1-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]propan-2-ylamino]azetidine-3-carboxamide is COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CC(C)NC1(C(N)=O)CNC1.
What is the InChIKey of 3-[1-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]propan-2-ylamino]azetidine-3-carboxamide?
The InChIKey is QMXXSQGTFDWXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN6O2/c1-12(30-22(21(25)31)9-26-10-22)6-13-7-14-17(8-18(13)32-2)27-11-28-20(14)29-16-5-3-4-15(23)19(16)24/h3-5,7-8,11-12,26,30H,6,9-10H2,1-2H3,(H2,25,31)(H,27,28,29).
What are the key properties of 3-[1-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]propan-2-ylamino]azetidine-3-carboxamide?
3-[1-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]propan-2-ylamino]azetidine-3-carboxamide has a molecular weight of 458.93 g/mol, XLogP of 2.52, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]propan-2-ylamino]azetidine-3-carboxamide is sourced from PubChem (CID 69283793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).