(4S)-4-[4-(3-chloro-4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-N,N,2-trimethylpyrrolidine-1-carboxamide

C23H25ClFN5O3 — CID 91291086

IUPAC(4S)-4-[4-(3-chloro-4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-N,N,2-trimethylpyrrolidine-1-carboxamide
SMILESCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CC(C)N(C(=O)N(C)C)C1
InChIInChI=1S/C23H25ClFN5O3/c1-13-7-15(11-30(13)23(31)29(2)3)33-21-10-19-16(9-20(21)32-4)22(27-12-26-19)28-14-5-6-18(25)17(24)8-14/h5-6,8-10,12-13,15H,7,11H2,1-4H3,(H,26,27,28)/t13?,15-/m0/s1
InChIKeyFBMCBJRPUOHWOG-WUJWULDRSA-N
MW473.94 g/mol
LogP4.70
Rot. Bonds5

About (4S)-4-[4-(3-chloro-4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-N,N,2-trimethylpyrrolidine-1-carboxamide

(4S)-4-[4-(3-chloro-4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-N,N,2-trimethylpyrrolidine-1-carboxamide (PubChem CID 91291086) has the molecular formula C23H25ClFN5O3 and a molecular weight of 473.94 g/mol. Its IUPAC name is (4S)-4-[4-(3-chloro-4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-N,N,2-trimethylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(4S)-4-[4-(3-chloro-4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-N,N,2-trimethylpyrrolidine-1-carboxamide
PubChem CID91291086
Molecular FormulaC23H25ClFN5O3
Molecular Weight473.94 g/mol
Exact Mass473.16
IUPAC Name(4S)-4-[4-(3-chloro-4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-N,N,2-trimethylpyrrolidine-1-carboxamide
SMILESCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CC(C)N(C(=O)N(C)C)C1
InChIInChI=1S/C23H25ClFN5O3/c1-13-7-15(11-30(13)23(31)29(2)3)33-21-10-19-16(9-20(21)32-4)22(27-12-26-19)28-14-5-6-18(25)17(24)8-14/h5-6,8-10,12-13,15H,7,11H2,1-4H3,(H,26,27,28)/t13?,15-/m0/s1
InChIKeyFBMCBJRPUOHWOG-WUJWULDRSA-N
XLogP4.70
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.94
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4S)-4-[4-(3-chloro-4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-N,N,1-trimethylpyrrolidine-2-carboxamide
CID 11213636
4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-methylpiperidine-1-carboxamide
CID 20819693
bis(N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-N-methylmorpholine-4-carboxamide);trihydrate
CID 53353656
1-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-hydroxybutan-1-one
CID 58294920
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine
CID 10216011
6-(4-anilinocyclohexyl)oxy-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-amine
CID 69204918
7-chloro-N-(3-chloro-4-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 19001458
1-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-3-methylimidazolidin-2-one
CID 20819661
bis(1,2,4-triazol-1-yl)methanone;N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-N-methyl-1,2,4-triazole-1-carboxamide;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[4-(methylamino)cyclohexyl]oxyquinazolin-4-amine;dihydrobromide
CID 160980916
7-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-(oxiran-2-yl)heptan-1-one
CID 42597705
N-(3-chloro-4-fluorophenyl)-6-[3-(dimethylamino)propoxy]-7-methoxyquinazolin-4-amine
CID 19077498
4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carbonitrile;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-4-amine
CID 87363345

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[4-(3-chloro-4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-N,N,2-trimethylpyrrolidine-1-carboxamide?
The IUPAC name of (4S)-4-[4-(3-chloro-4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-N,N,2-trimethylpyrrolidine-1-carboxamide (CID 91291086) is (4S)-4-[4-(3-chloro-4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-N,N,2-trimethylpyrrolidine-1-carboxamide.
What is the SMILES notation for (4S)-4-[4-(3-chloro-4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-N,N,2-trimethylpyrrolidine-1-carboxamide?
The canonical SMILES for (4S)-4-[4-(3-chloro-4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-N,N,2-trimethylpyrrolidine-1-carboxamide is COc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CC(C)N(C(=O)N(C)C)C1.
What is the InChIKey of (4S)-4-[4-(3-chloro-4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-N,N,2-trimethylpyrrolidine-1-carboxamide?
The InChIKey is FBMCBJRPUOHWOG-WUJWULDRSA-N. The full InChI is InChI=1S/C23H25ClFN5O3/c1-13-7-15(11-30(13)23(31)29(2)3)33-21-10-19-16(9-20(21)32-4)22(27-12-26-19)28-14-5-6-18(25)17(24)8-14/h5-6,8-10,12-13,15H,7,11H2,1-4H3,(H,26,27,28)/t13?,15-/m0/s1.
What are the key properties of (4S)-4-[4-(3-chloro-4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-N,N,2-trimethylpyrrolidine-1-carboxamide?
(4S)-4-[4-(3-chloro-4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-N,N,2-trimethylpyrrolidine-1-carboxamide has a molecular weight of 473.94 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[4-(3-chloro-4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-N,N,2-trimethylpyrrolidine-1-carboxamide is sourced from PubChem (CID 91291086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).