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

C26H29ClFN5O4 — CID 11318537

IUPAC(2R,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methyl-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1O[C@H]1C[C@H](C(=O)NC[C@H]2CCCO2)N(C)C1
InChIInChI=1S/C26H29ClFN5O4/c1-33-13-16(9-21(33)26(34)29-12-15-5-4-8-36-15)37-23-10-17-20(11-22(23)35-2)30-14-31-25(17)32-19-7-3-6-18(27)24(19)28/h3,6-7,10-11,14-16,21H,4-5,8-9,12-13H2,1-2H3,(H,29,34)(H,30,31,32)/t15-,16+,21-/m1/s1
InChIKeyRBVPIMGFJPSYLB-VWKPWSFCSA-N
MW530.00 g/mol
LogP3.92
Rot. Bonds8

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

(2R,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methyl-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 11318537) has the molecular formula C26H29ClFN5O4 and a molecular weight of 530.00 g/mol. Its IUPAC name is (2R,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methyl-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methyl-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID11318537
Molecular FormulaC26H29ClFN5O4
Molecular Weight530.00 g/mol
Exact Mass529.19
IUPAC Name(2R,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methyl-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1O[C@H]1C[C@H](C(=O)NC[C@H]2CCCO2)N(C)C1
InChIInChI=1S/C26H29ClFN5O4/c1-33-13-16(9-21(33)26(34)29-12-15-5-4-8-36-15)37-23-10-17-20(11-22(23)35-2)30-14-31-25(17)32-19-7-3-6-18(27)24(19)28/h3,6-7,10-11,14-16,21H,4-5,8-9,12-13H2,1-2H3,(H,29,34)(H,30,31,32)/t15-,16+,21-/m1/s1
InChIKeyRBVPIMGFJPSYLB-VWKPWSFCSA-N
XLogP3.92
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.00
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methyl-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2R,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-methoxy-1-methylpyrrolidine-2-carboxamide
CID 87837217
(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
[4-[4-(3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxypiperidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 68908329
4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-ethylpiperidine-1-carboxamide
CID 59557981
(2R,4S)-4-[4-(3-chloro-2-methylanilino)-7-methoxyquinazolin-6-yl]oxy-N,N,1-trimethylpyrrolidine-2-carboxamide
CID 69452383
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
(2R)-N-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methylpyrrolidine-2-carboxamide
CID 87839175
N-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]morpholine-4-carboxamide
CID 58294896
4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[2-(2,3-dihydropyrrol-1-yl)ethyl]piperidine-1-carboxamide
CID 71029076
6-(4-aminocyclohexyl)oxy-N-(3-chloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine
CID 25017541

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methyl-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (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) is (2R,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methyl-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methyl-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methyl-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide is COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1O[C@H]1C[C@H](C(=O)NC[C@H]2CCCO2)N(C)C1.
What is the InChIKey of (2R,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methyl-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is RBVPIMGFJPSYLB-VWKPWSFCSA-N. The full InChI is InChI=1S/C26H29ClFN5O4/c1-33-13-16(9-21(33)26(34)29-12-15-5-4-8-36-15)37-23-10-17-20(11-22(23)35-2)30-14-31-25(17)32-19-7-3-6-18(27)24(19)28/h3,6-7,10-11,14-16,21H,4-5,8-9,12-13H2,1-2H3,(H,29,34)(H,30,31,32)/t15-,16+,21-/m1/s1.
What are the key properties of (2R,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methyl-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide?
(2R,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methyl-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 530.00 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methyl-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 11318537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).