N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[(1-methylsulfonylpyrrolidin-3-yl)oxymethyl]quinazolin-4-amine

C21H22ClFN4O4S — CID 142811674

IUPACN-(3-chloro-2-fluorophenyl)-7-methoxy-6-[(1-methylsulfonylpyrrolidin-3-yl)oxymethyl]quinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1COC1CCN(S(C)(=O)=O)C1
InChIInChI=1S/C21H22ClFN4O4S/c1-30-19-9-18-15(8-13(19)11-31-14-6-7-27(10-14)32(2,28)29)21(25-12-24-18)26-17-5-3-4-16(22)20(17)23/h3-5,8-9,12,14H,6-7,10-11H2,1-2H3,(H,24,25,26)
InChIKeyOANBEMKNVLNDAJ-UHFFFAOYSA-N
MW480.95 g/mol
LogP3.72
Rot. Bonds7

About N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[(1-methylsulfonylpyrrolidin-3-yl)oxymethyl]quinazolin-4-amine

N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[(1-methylsulfonylpyrrolidin-3-yl)oxymethyl]quinazolin-4-amine (PubChem CID 142811674) has the molecular formula C21H22ClFN4O4S and a molecular weight of 480.95 g/mol. Its IUPAC name is N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[(1-methylsulfonylpyrrolidin-3-yl)oxymethyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-2-fluorophenyl)-7-methoxy-6-[(1-methylsulfonylpyrrolidin-3-yl)oxymethyl]quinazolin-4-amine
PubChem CID142811674
Molecular FormulaC21H22ClFN4O4S
Molecular Weight480.95 g/mol
Exact Mass480.10
IUPAC NameN-(3-chloro-2-fluorophenyl)-7-methoxy-6-[(1-methylsulfonylpyrrolidin-3-yl)oxymethyl]quinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1COC1CCN(S(C)(=O)=O)C1
InChIInChI=1S/C21H22ClFN4O4S/c1-30-19-9-18-15(8-13(19)11-31-14-6-7-27(10-14)32(2,28)29)21(25-12-24-18)26-17-5-3-4-16(22)20(17)23/h3-5,8-9,12,14H,6-7,10-11H2,1-2H3,(H,24,25,26)
InChIKeyOANBEMKNVLNDAJ-UHFFFAOYSA-N
XLogP3.72
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.95
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[(1-methylsulfonylpiperidin-4-yl)methoxy]quinazolin-4-amine
CID 11755502
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[[(3R)-1-methylpyrrolidin-3-yl]methyl]quinazolin-4-amine
CID 70870422
N-(3-chloro-2-fluorophenyl)-6-(chloromethyl)-7-methoxyquinazolin-4-amine;ethane
CID 143086548
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-(methylaminomethyl)quinazolin-4-amine
CID 141120249
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-(3-chloro-2-fluorophenyl)-7-methoxy-6-[(propan-2-ylamino)methyl]quinazolin-4-amine
CID 69047474
(2R)-1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-4-hydroperoxypyrrolidine-2-carboxamide
CID 87879047
4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-ethylpiperidine-1-carboxamide
CID 59557981
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
2-[4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]-N-methylacetamide
CID 164870310

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[(1-methylsulfonylpyrrolidin-3-yl)oxymethyl]quinazolin-4-amine?
The IUPAC name of N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[(1-methylsulfonylpyrrolidin-3-yl)oxymethyl]quinazolin-4-amine (CID 142811674) is N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[(1-methylsulfonylpyrrolidin-3-yl)oxymethyl]quinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[(1-methylsulfonylpyrrolidin-3-yl)oxymethyl]quinazolin-4-amine?
The canonical SMILES for N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[(1-methylsulfonylpyrrolidin-3-yl)oxymethyl]quinazolin-4-amine is COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1COC1CCN(S(C)(=O)=O)C1.
What is the InChIKey of N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[(1-methylsulfonylpyrrolidin-3-yl)oxymethyl]quinazolin-4-amine?
The InChIKey is OANBEMKNVLNDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O4S/c1-30-19-9-18-15(8-13(19)11-31-14-6-7-27(10-14)32(2,28)29)21(25-12-24-18)26-17-5-3-4-16(22)20(17)23/h3-5,8-9,12,14H,6-7,10-11H2,1-2H3,(H,24,25,26).
What are the key properties of N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[(1-methylsulfonylpyrrolidin-3-yl)oxymethyl]quinazolin-4-amine?
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[(1-methylsulfonylpyrrolidin-3-yl)oxymethyl]quinazolin-4-amine has a molecular weight of 480.95 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[(1-methylsulfonylpyrrolidin-3-yl)oxymethyl]quinazolin-4-amine is sourced from PubChem (CID 142811674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).