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

C24H28ClN5O3 — CID 69452383

IUPAC(2R,4S)-4-[4-(3-chloro-2-methylanilino)-7-methoxyquinazolin-6-yl]oxy-N,N,1-trimethylpyrrolidine-2-carboxamide
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3C)c2cc1O[C@H]1C[C@H](C(=O)N(C)C)N(C)C1
InChIInChI=1S/C24H28ClN5O3/c1-14-17(25)7-6-8-18(14)28-23-16-10-22(21(32-5)11-19(16)26-13-27-23)33-15-9-20(30(4)12-15)24(31)29(2)3/h6-8,10-11,13,15,20H,9,12H2,1-5H3,(H,26,27,28)/t15-,20+/m0/s1
InChIKeyKHEXHENFKKZXGY-MGPUTAFESA-N
MW469.97 g/mol
LogP3.88
Rot. Bonds6

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

(2R,4S)-4-[4-(3-chloro-2-methylanilino)-7-methoxyquinazolin-6-yl]oxy-N,N,1-trimethylpyrrolidine-2-carboxamide (PubChem CID 69452383) has the molecular formula C24H28ClN5O3 and a molecular weight of 469.97 g/mol. Its IUPAC name is (2R,4S)-4-[4-(3-chloro-2-methylanilino)-7-methoxyquinazolin-6-yl]oxy-N,N,1-trimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-4-[4-(3-chloro-2-methylanilino)-7-methoxyquinazolin-6-yl]oxy-N,N,1-trimethylpyrrolidine-2-carboxamide
PubChem CID69452383
Molecular FormulaC24H28ClN5O3
Molecular Weight469.97 g/mol
Exact Mass469.19
IUPAC Name(2R,4S)-4-[4-(3-chloro-2-methylanilino)-7-methoxyquinazolin-6-yl]oxy-N,N,1-trimethylpyrrolidine-2-carboxamide
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3C)c2cc1O[C@H]1C[C@H](C(=O)N(C)C)N(C)C1
InChIInChI=1S/C24H28ClN5O3/c1-14-17(25)7-6-8-18(14)28-23-16-10-22(21(32-5)11-19(16)26-13-27-23)33-15-9-20(30(4)12-15)24(31)29(2)3/h6-8,10-11,13,15,20H,9,12H2,1-5H3,(H,26,27,28)/t15-,20+/m0/s1
InChIKeyKHEXHENFKKZXGY-MGPUTAFESA-N
XLogP3.88
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.97
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
(2S,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-cyclohexyl-N,1-dimethylpyrrolidine-2-carboxamide
CID 58815439
(2R,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[(2R)-1-hydroxypropan-2-yl]-N,1-dimethylpyrrolidine-2-carboxamide
CID 58815416
(2R,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-methoxy-1-methylpyrrolidine-2-carboxamide
CID 87837217
(2S,4R)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[2-(dimethylamino)ethyl]-1-methylpyrrolidine-2-carboxamide
CID 58815379
(2R,4S)-4-[4-[(3-chloro-1H-indol-5-yl)amino]-7-methoxyquinazolin-6-yl]oxy-N,N,1-trimethylpyrrolidine-2-carboxamide;(2R,4S)-4-[4-(1H-indol-5-ylamino)-7-methoxyquinazolin-6-yl]oxy-N,N,1-trimethylpyrrolidine-2-carboxamide
CID 159558618
(2R,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methyl-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide
CID 11318537
(3S)-1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-N,N-dimethylpiperidine-3-carboxamide
CID 59158203
4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylic acid
CID 69435585
1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]ethanone
CID 10433617
[(2S,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methylpiperidin-2-yl] N-methylcarbamate
CID 67370843
4-[3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-2-methyl-4-oxobut-2-enoic acid
CID 68626185

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-[4-(3-chloro-2-methylanilino)-7-methoxyquinazolin-6-yl]oxy-N,N,1-trimethylpyrrolidine-2-carboxamide?
The IUPAC name of (2R,4S)-4-[4-(3-chloro-2-methylanilino)-7-methoxyquinazolin-6-yl]oxy-N,N,1-trimethylpyrrolidine-2-carboxamide (CID 69452383) is (2R,4S)-4-[4-(3-chloro-2-methylanilino)-7-methoxyquinazolin-6-yl]oxy-N,N,1-trimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4S)-4-[4-(3-chloro-2-methylanilino)-7-methoxyquinazolin-6-yl]oxy-N,N,1-trimethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4S)-4-[4-(3-chloro-2-methylanilino)-7-methoxyquinazolin-6-yl]oxy-N,N,1-trimethylpyrrolidine-2-carboxamide is COc1cc2ncnc(Nc3cccc(Cl)c3C)c2cc1O[C@H]1C[C@H](C(=O)N(C)C)N(C)C1.
What is the InChIKey of (2R,4S)-4-[4-(3-chloro-2-methylanilino)-7-methoxyquinazolin-6-yl]oxy-N,N,1-trimethylpyrrolidine-2-carboxamide?
The InChIKey is KHEXHENFKKZXGY-MGPUTAFESA-N. The full InChI is InChI=1S/C24H28ClN5O3/c1-14-17(25)7-6-8-18(14)28-23-16-10-22(21(32-5)11-19(16)26-13-27-23)33-15-9-20(30(4)12-15)24(31)29(2)3/h6-8,10-11,13,15,20H,9,12H2,1-5H3,(H,26,27,28)/t15-,20+/m0/s1.
What are the key properties of (2R,4S)-4-[4-(3-chloro-2-methylanilino)-7-methoxyquinazolin-6-yl]oxy-N,N,1-trimethylpyrrolidine-2-carboxamide?
(2R,4S)-4-[4-(3-chloro-2-methylanilino)-7-methoxyquinazolin-6-yl]oxy-N,N,1-trimethylpyrrolidine-2-carboxamide has a molecular weight of 469.97 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-[4-(3-chloro-2-methylanilino)-7-methoxyquinazolin-6-yl]oxy-N,N,1-trimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 69452383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).