(2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]methyl-methylamino]propanamide

C22H25ClFN5O3 — CID 11698329

IUPAC(2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]methyl-methylamino]propanamide
SMILESCOCCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)[C@H](C)C(N)=O
InChIInChI=1S/C22H25ClFN5O3/c1-13(21(25)30)29(2)11-14-9-15-18(10-19(14)32-8-7-31-3)26-12-27-22(15)28-17-6-4-5-16(23)20(17)24/h4-6,9-10,12-13H,7-8,11H2,1-3H3,(H2,25,30)(H,26,27,28)/t13-/m1/s1
InChIKeyCMDRHYDZSFPUJJ-CYBMUJFWSA-N
MW461.93 g/mol
LogP3.50
Rot. Bonds10

About (2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]methyl-methylamino]propanamide

(2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]methyl-methylamino]propanamide (PubChem CID 11698329) has the molecular formula C22H25ClFN5O3 and a molecular weight of 461.93 g/mol. Its IUPAC name is (2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]methyl-methylamino]propanamide.

Molecular Properties

Compound Name(2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]methyl-methylamino]propanamide
PubChem CID11698329
Molecular FormulaC22H25ClFN5O3
Molecular Weight461.93 g/mol
Exact Mass461.16
IUPAC Name(2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]methyl-methylamino]propanamide
SMILESCOCCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)[C@H](C)C(N)=O
InChIInChI=1S/C22H25ClFN5O3/c1-13(21(25)30)29(2)11-14-9-15-18(10-19(14)32-8-7-31-3)26-12-27-22(15)28-17-6-4-5-16(23)20(17)24/h4-6,9-10,12-13H,7-8,11H2,1-3H3,(H2,25,30)(H,26,27,28)/t13-/m1/s1
InChIKeyCMDRHYDZSFPUJJ-CYBMUJFWSA-N
XLogP3.50
TPSA102.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.93
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]methyl-methylamino]propanamide with MolForge

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Related Compounds

(2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-hydroxyquinazolin-6-yl]methyl-(deuteriomethyl)amino]propanamide
CID 141260195
4-N-(3-chloro-2-fluorophenyl)-7-(2-methoxyethoxy)quinazoline-4,6-diamine
CID 142692093
1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]cyclopent-3-ene-1-carboxamide
CID 11597705
N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-imino-N-[(2S)-1-methoxypropan-2-yl]propanamide
CID 87852508
(2S)-N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(propan-2-ylamino)propanamide
CID 69046767
2-amino-N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]acetamide
CID 69047706
3-amino-N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]propanamide
CID 69048732
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[(propan-2-ylamino)methyl]quinazolin-4-amine
CID 69047474
N-(3-chloro-2-fluorophenyl)-6-(chloromethyl)-7-methoxyquinazolin-4-amine;ethane
CID 143086548
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[1-[methyl(propan-2-yl)amino]propan-2-yloxy]quinazolin-4-amine
CID 143021800
3-[1-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]propan-2-ylamino]azetidine-3-carboxamide
CID 69283793
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-(methylaminomethyl)quinazolin-4-amine
CID 141120249

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]methyl-methylamino]propanamide?
The IUPAC name of (2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]methyl-methylamino]propanamide (CID 11698329) is (2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]methyl-methylamino]propanamide.
What is the SMILES notation for (2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]methyl-methylamino]propanamide?
The canonical SMILES for (2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]methyl-methylamino]propanamide is COCCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)[C@H](C)C(N)=O.
What is the InChIKey of (2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]methyl-methylamino]propanamide?
The InChIKey is CMDRHYDZSFPUJJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H25ClFN5O3/c1-13(21(25)30)29(2)11-14-9-15-18(10-19(14)32-8-7-31-3)26-12-27-22(15)28-17-6-4-5-16(23)20(17)24/h4-6,9-10,12-13H,7-8,11H2,1-3H3,(H2,25,30)(H,26,27,28)/t13-/m1/s1.
What are the key properties of (2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]methyl-methylamino]propanamide?
(2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]methyl-methylamino]propanamide has a molecular weight of 461.93 g/mol, XLogP of 3.50, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]methyl-methylamino]propanamide is sourced from PubChem (CID 11698329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).