1-[(3S)-3-[4-(4-bromo-2-fluoroanilino)-7-hydroxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one

C21H18BrFN4O3 — CID 136961211

IUPAC1-[(3S)-3-[4-(4-bromo-2-fluoroanilino)-7-hydroxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](Oc2cc3c(Nc4ccc(Br)cc4F)ncnc3cc2O)C1
InChIInChI=1S/C21H18BrFN4O3/c1-2-20(29)27-6-5-13(10-27)30-19-8-14-17(9-18(19)28)24-11-25-21(14)26-16-4-3-12(22)7-15(16)23/h2-4,7-9,11,13,28H,1,5-6,10H2,(H,24,25,26)/t13-/m0/s1
InChIKeySGZCYXVXKNVLFW-ZDUSSCGKSA-N
MW473.30 g/mol
LogP4.15
Rot. Bonds5

About 1-[(3S)-3-[4-(4-bromo-2-fluoroanilino)-7-hydroxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one

1-[(3S)-3-[4-(4-bromo-2-fluoroanilino)-7-hydroxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 136961211) has the molecular formula C21H18BrFN4O3 and a molecular weight of 473.30 g/mol. Its IUPAC name is 1-[(3S)-3-[4-(4-bromo-2-fluoroanilino)-7-hydroxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[4-(4-bromo-2-fluoroanilino)-7-hydroxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
PubChem CID136961211
Molecular FormulaC21H18BrFN4O3
Molecular Weight473.30 g/mol
Exact Mass472.05
IUPAC Name1-[(3S)-3-[4-(4-bromo-2-fluoroanilino)-7-hydroxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](Oc2cc3c(Nc4ccc(Br)cc4F)ncnc3cc2O)C1
InChIInChI=1S/C21H18BrFN4O3/c1-2-20(29)27-6-5-13(10-27)30-19-8-14-17(9-18(19)28)24-11-25-21(14)26-16-4-3-12(22)7-15(16)23/h2-4,7-9,11,13,28H,1,5-6,10H2,(H,24,25,26)/t13-/m0/s1
InChIKeySGZCYXVXKNVLFW-ZDUSSCGKSA-N
XLogP4.15
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.30
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-[4-(2,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
CID 155242989
1-[4-[4-(4-chloro-2-hydroxyanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 59404847
1-[4-[[4-(5-bromo-2-methoxyanilino)-7-(difluoromethoxy)quinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 166086283
tert-butyl 3-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxypiperidine-1-carboxylate
CID 90888831
1-[4-[4-(2,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 155235870
1-[4-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25128049
1-[4-[4-[5-(4-fluorophenyl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 166086373
1-[3-[4-[4-[(E)-1-amino-3-(2-methoxypyrimidin-5-yl)iminoprop-1-enoxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
CID 164869914
1-[4-[7-methoxy-4-[2-methoxy-5-(2,3,4,5,6-pentafluorophenyl)anilino]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 167216070
1-[4-[4-[5-[3-(dimethylamino)-4-fluorophenyl]-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 166086237
1-[4-[4-(3-chloro-2,4-difluoroanilino)-7-propoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 59404877
sodium 1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 54767761

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[4-(4-bromo-2-fluoroanilino)-7-hydroxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-3-[4-(4-bromo-2-fluoroanilino)-7-hydroxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one (CID 136961211) is 1-[(3S)-3-[4-(4-bromo-2-fluoroanilino)-7-hydroxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-3-[4-(4-bromo-2-fluoroanilino)-7-hydroxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-3-[4-(4-bromo-2-fluoroanilino)-7-hydroxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@H](Oc2cc3c(Nc4ccc(Br)cc4F)ncnc3cc2O)C1.
What is the InChIKey of 1-[(3S)-3-[4-(4-bromo-2-fluoroanilino)-7-hydroxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is SGZCYXVXKNVLFW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H18BrFN4O3/c1-2-20(29)27-6-5-13(10-27)30-19-8-14-17(9-18(19)28)24-11-25-21(14)26-16-4-3-12(22)7-15(16)23/h2-4,7-9,11,13,28H,1,5-6,10H2,(H,24,25,26)/t13-/m0/s1.
What are the key properties of 1-[(3S)-3-[4-(4-bromo-2-fluoroanilino)-7-hydroxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?
1-[(3S)-3-[4-(4-bromo-2-fluoroanilino)-7-hydroxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 473.30 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[4-(4-bromo-2-fluoroanilino)-7-hydroxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 136961211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).