(2R,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methyl-1-(oxan-4-yl)pyrrolidin-1-ium-2-carboxamide

C26H30ClFN5O4+ — CID 87838643

IUPAC(2R,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methyl-1-(oxan-4-yl)pyrrolidin-1-ium-2-carboxamide
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1O[C@H]1C[C@H](C(N)=O)[N+](C)(C2CCOCC2)C1
InChIInChI=1S/C26H29ClFN5O4/c1-33(15-6-8-36-9-7-15)13-16(10-21(33)25(29)34)37-23-11-17-20(12-22(23)35-2)30-14-31-26(17)32-19-5-3-4-18(27)24(19)28/h3-5,11-12,14-16,21H,6-10,13H2,1-2H3,(H2-,29,30,31,32,34)/p+1/t16-,21+,33?/m0/s1
InChIKeyRGFKSDCNKGXTAA-XMGGTGQISA-O
MW531.01 g/mol
LogP3.81
Rot. Bonds7

About (2R,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methyl-1-(oxan-4-yl)pyrrolidin-1-ium-2-carboxamide

(2R,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methyl-1-(oxan-4-yl)pyrrolidin-1-ium-2-carboxamide (PubChem CID 87838643) has the molecular formula C26H30ClFN5O4+ and a molecular weight of 531.01 g/mol. Its IUPAC name is (2R,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methyl-1-(oxan-4-yl)pyrrolidin-1-ium-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methyl-1-(oxan-4-yl)pyrrolidin-1-ium-2-carboxamide
PubChem CID87838643
Molecular FormulaC26H30ClFN5O4+
Molecular Weight531.01 g/mol
Exact Mass530.20
IUPAC Name(2R,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methyl-1-(oxan-4-yl)pyrrolidin-1-ium-2-carboxamide
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1O[C@H]1C[C@H](C(N)=O)[N+](C)(C2CCOCC2)C1
InChIInChI=1S/C26H29ClFN5O4/c1-33(15-6-8-36-9-7-15)13-16(10-21(33)25(29)34)37-23-11-17-20(12-22(23)35-2)30-14-31-26(17)32-19-5-3-4-18(27)24(19)28/h3-5,11-12,14-16,21H,6-10,13H2,1-2H3,(H2-,29,30,31,32,34)/p+1/t16-,21+,33?/m0/s1
InChIKeyRGFKSDCNKGXTAA-XMGGTGQISA-O
XLogP3.81
TPSA108.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.01
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2R,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methyl-1-thiophen-3-ylpyrrolidin-1-ium-2-carboxamide
CID 87838316
6-(4-aminocyclohexyl)oxy-N-(3-chloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine
CID 25017541
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
N-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]morpholine-4-carboxamide
CID 58294896
N-(3-chloro-2-fluorophenyl)-6,7-bis(oxolan-3-yloxy)quinazolin-4-amine
CID 24743956
2-morpholin-4-ylethyl 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate
CID 11215112
(2R)-1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]piperidine-2-carboxamide
CID 59158217
4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-ethylpiperidine-1-carboxamide
CID 59557981
(2R,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-methoxy-1-methylpyrrolidine-2-carboxamide
CID 87837217
[4-[4-(3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxypiperidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 68908329
N-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-2-methoxyacetamide
CID 25017536

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methyl-1-(oxan-4-yl)pyrrolidin-1-ium-2-carboxamide?
The IUPAC name of (2R,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methyl-1-(oxan-4-yl)pyrrolidin-1-ium-2-carboxamide (CID 87838643) is (2R,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methyl-1-(oxan-4-yl)pyrrolidin-1-ium-2-carboxamide.
What is the SMILES notation for (2R,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methyl-1-(oxan-4-yl)pyrrolidin-1-ium-2-carboxamide?
The canonical SMILES for (2R,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methyl-1-(oxan-4-yl)pyrrolidin-1-ium-2-carboxamide is COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1O[C@H]1C[C@H](C(N)=O)[N+](C)(C2CCOCC2)C1.
What is the InChIKey of (2R,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methyl-1-(oxan-4-yl)pyrrolidin-1-ium-2-carboxamide?
The InChIKey is RGFKSDCNKGXTAA-XMGGTGQISA-O. The full InChI is InChI=1S/C26H29ClFN5O4/c1-33(15-6-8-36-9-7-15)13-16(10-21(33)25(29)34)37-23-11-17-20(12-22(23)35-2)30-14-31-26(17)32-19-5-3-4-18(27)24(19)28/h3-5,11-12,14-16,21H,6-10,13H2,1-2H3,(H2-,29,30,31,32,34)/p+1/t16-,21+,33?/m0/s1.
What are the key properties of (2R,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methyl-1-(oxan-4-yl)pyrrolidin-1-ium-2-carboxamide?
(2R,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methyl-1-(oxan-4-yl)pyrrolidin-1-ium-2-carboxamide has a molecular weight of 531.01 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-1-(oxan-4-yl)pyrrolidin-1-ium-2-carboxamide is sourced from PubChem (CID 87838643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).