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

C28H33ClFN5O3 — CID 58815439

IUPAC(2S,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-cyclohexyl-N,1-dimethylpyrrolidine-2-carboxamide
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1O[C@H]1C[C@@H](C(=O)N(C)C2CCCCC2)N(C)C1
InChIInChI=1S/C28H33ClFN5O3/c1-34-15-18(12-23(34)28(36)35(2)17-8-5-4-6-9-17)38-25-13-19-22(14-24(25)37-3)31-16-32-27(19)33-21-11-7-10-20(29)26(21)30/h7,10-11,13-14,16-18,23H,4-6,8-9,12,15H2,1-3H3,(H,31,32,33)/t18-,23-/m0/s1
InChIKeyDDULKNPSXRPATD-MBSDFSHPSA-N
MW542.06 g/mol
LogP5.42
Rot. Bonds7

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

(2S,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-cyclohexyl-N,1-dimethylpyrrolidine-2-carboxamide (PubChem CID 58815439) has the molecular formula C28H33ClFN5O3 and a molecular weight of 542.06 g/mol. Its IUPAC name is (2S,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-cyclohexyl-N,1-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-cyclohexyl-N,1-dimethylpyrrolidine-2-carboxamide
PubChem CID58815439
Molecular FormulaC28H33ClFN5O3
Molecular Weight542.06 g/mol
Exact Mass541.23
IUPAC Name(2S,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-cyclohexyl-N,1-dimethylpyrrolidine-2-carboxamide
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1O[C@H]1C[C@@H](C(=O)N(C)C2CCCCC2)N(C)C1
InChIInChI=1S/C28H33ClFN5O3/c1-34-15-18(12-23(34)28(36)35(2)17-8-5-4-6-9-17)38-25-13-19-22(14-24(25)37-3)31-16-32-27(19)33-21-11-7-10-20(29)26(21)30/h7,10-11,13-14,16-18,23H,4-6,8-9,12,15H2,1-3H3,(H,31,32,33)/t18-,23-/m0/s1
InChIKeyDDULKNPSXRPATD-MBSDFSHPSA-N
XLogP5.42
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.06
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

(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-2-methylanilino)-7-methoxyquinazolin-6-yl]oxy-N,N,1-trimethylpyrrolidine-2-carboxamide
CID 69452383
(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
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
(3S)-1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-N,N-dimethylpiperidine-3-carboxamide
CID 59158203
(2S,4S)-4-[4-(3-chloro-4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-N,N,1-trimethylpyrrolidine-2-carboxamide
CID 11213636
(2R)-1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]piperidine-2-carboxamide
CID 59158217
[(2S,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methylpiperidin-2-yl] N-methylcarbamate
CID 67370843
6-(4-aminocyclohexyl)oxy-N-(3-chloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine
CID 25017541

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-cyclohexyl-N,1-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-cyclohexyl-N,1-dimethylpyrrolidine-2-carboxamide (CID 58815439) is (2S,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-cyclohexyl-N,1-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-cyclohexyl-N,1-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-cyclohexyl-N,1-dimethylpyrrolidine-2-carboxamide is COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1O[C@H]1C[C@@H](C(=O)N(C)C2CCCCC2)N(C)C1.
What is the InChIKey of (2S,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-cyclohexyl-N,1-dimethylpyrrolidine-2-carboxamide?
The InChIKey is DDULKNPSXRPATD-MBSDFSHPSA-N. The full InChI is InChI=1S/C28H33ClFN5O3/c1-34-15-18(12-23(34)28(36)35(2)17-8-5-4-6-9-17)38-25-13-19-22(14-24(25)37-3)31-16-32-27(19)33-21-11-7-10-20(29)26(21)30/h7,10-11,13-14,16-18,23H,4-6,8-9,12,15H2,1-3H3,(H,31,32,33)/t18-,23-/m0/s1.
What are the key properties of (2S,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-cyclohexyl-N,1-dimethylpyrrolidine-2-carboxamide?
(2S,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-cyclohexyl-N,1-dimethylpyrrolidine-2-carboxamide has a molecular weight of 542.06 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-cyclohexyl-N,1-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 58815439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).