(2R)-1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-4-hydroperoxypyrrolidine-2-carboxamide

C21H21ClFN5O4 — CID 87879047

IUPAC(2R)-1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-4-hydroperoxypyrrolidine-2-carboxamide
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CC(OO)C[C@@H]1C(N)=O
InChIInChI=1S/C21H21ClFN5O4/c1-31-18-7-16-13(5-11(18)8-28-9-12(32-30)6-17(28)20(24)29)21(26-10-25-16)27-15-4-2-3-14(22)19(15)23/h2-5,7,10,12,17,30H,6,8-9H2,1H3,(H2,24,29)(H,25,26,27)/t12?,17-/m1/s1
InChIKeyBXLJFRBTSNSMKI-RGUGMKFQSA-N
MW461.88 g/mol
LogP3.09
Rot. Bonds7

About (2R)-1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-4-hydroperoxypyrrolidine-2-carboxamide

(2R)-1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-4-hydroperoxypyrrolidine-2-carboxamide (PubChem CID 87879047) has the molecular formula C21H21ClFN5O4 and a molecular weight of 461.88 g/mol. Its IUPAC name is (2R)-1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-4-hydroperoxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-4-hydroperoxypyrrolidine-2-carboxamide
PubChem CID87879047
Molecular FormulaC21H21ClFN5O4
Molecular Weight461.88 g/mol
Exact Mass461.13
IUPAC Name(2R)-1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-4-hydroperoxypyrrolidine-2-carboxamide
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CC(OO)C[C@@H]1C(N)=O
InChIInChI=1S/C21H21ClFN5O4/c1-31-18-7-16-13(5-11(18)8-28-9-12(32-30)6-17(28)20(24)29)21(26-10-25-16)27-15-4-2-3-14(22)19(15)23/h2-5,7,10,12,17,30H,6,8-9H2,1H3,(H2,24,29)(H,25,26,27)/t12?,17-/m1/s1
InChIKeyBXLJFRBTSNSMKI-RGUGMKFQSA-N
XLogP3.09
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.88
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (2R)-1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-4-hydroperoxypyrrolidine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]piperazine-2-carboxamide
CID 59807423
tert-butyl 3-carbamoyl-4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]piperazine-1-carboxylate
CID 69323886
(2R,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-methoxy-1-methylpyrrolidine-2-carboxamide
CID 87837217
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)-6-(chloromethyl)-7-methoxyquinazolin-4-amine;ethane
CID 143086548
4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-ol;(2S)-1-cyclohexylpiperidine-2-carboxamide
CID 143731447
1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]cyclopent-3-ene-1-carboxamide
CID 11597705
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[[(3R)-1-methylpyrrolidin-3-yl]methyl]quinazolin-4-amine
CID 70870422
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-(methylaminomethyl)quinazolin-4-amine
CID 141120249
(2R)-1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]piperidine-2-carboxamide
CID 59158217
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[(1-methylsulfonylpyrrolidin-3-yl)oxymethyl]quinazolin-4-amine
CID 142811674

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-4-hydroperoxypyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-4-hydroperoxypyrrolidine-2-carboxamide (CID 87879047) is (2R)-1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-4-hydroperoxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-4-hydroperoxypyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-4-hydroperoxypyrrolidine-2-carboxamide is COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CC(OO)C[C@@H]1C(N)=O.
What is the InChIKey of (2R)-1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-4-hydroperoxypyrrolidine-2-carboxamide?
The InChIKey is BXLJFRBTSNSMKI-RGUGMKFQSA-N. The full InChI is InChI=1S/C21H21ClFN5O4/c1-31-18-7-16-13(5-11(18)8-28-9-12(32-30)6-17(28)20(24)29)21(26-10-25-16)27-15-4-2-3-14(22)19(15)23/h2-5,7,10,12,17,30H,6,8-9H2,1H3,(H2,24,29)(H,25,26,27)/t12?,17-/m1/s1.
What are the key properties of (2R)-1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-4-hydroperoxypyrrolidine-2-carboxamide?
(2R)-1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-4-hydroperoxypyrrolidine-2-carboxamide has a molecular weight of 461.88 g/mol, XLogP of 3.09, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-4-hydroperoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 87879047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).