1-[4-[4-[2-cyclopropyloxy-5-(2,4-difluorophenyl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

C32H30F2N4O4 — CID 167215880

IUPAC1-[4-[4-[2-cyclopropyloxy-5-(2,4-difluorophenyl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Oc2cc3c(Nc4cc(-c5ccc(F)cc5F)ccc4OC4CC4)ncnc3cc2OC)CC1
InChIInChI=1S/C32H30F2N4O4/c1-3-31(39)38-12-10-22(11-13-38)42-30-16-24-26(17-29(30)40-2)35-18-36-32(24)37-27-14-19(4-9-28(27)41-21-6-7-21)23-8-5-20(33)15-25(23)34/h3-5,8-9,14-18,21-22H,1,6-7,10-13H2,2H3,(H,35,36,37)
InChIKeyNSAYRUBIZQFNTG-UHFFFAOYSA-N
MW572.61 g/mol
LogP6.42
Rot. Bonds9

About 1-[4-[4-[2-cyclopropyloxy-5-(2,4-difluorophenyl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

1-[4-[4-[2-cyclopropyloxy-5-(2,4-difluorophenyl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 167215880) has the molecular formula C32H30F2N4O4 and a molecular weight of 572.61 g/mol. Its IUPAC name is 1-[4-[4-[2-cyclopropyloxy-5-(2,4-difluorophenyl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[4-[2-cyclopropyloxy-5-(2,4-difluorophenyl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
PubChem CID167215880
Molecular FormulaC32H30F2N4O4
Molecular Weight572.61 g/mol
Exact Mass572.22
IUPAC Name1-[4-[4-[2-cyclopropyloxy-5-(2,4-difluorophenyl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Oc2cc3c(Nc4cc(-c5ccc(F)cc5F)ccc4OC4CC4)ncnc3cc2OC)CC1
InChIInChI=1S/C32H30F2N4O4/c1-3-31(39)38-12-10-22(11-13-38)42-30-16-24-26(17-29(30)40-2)35-18-36-32(24)37-27-14-19(4-9-28(27)41-21-6-7-21)23-8-5-20(33)15-25(23)34/h3-5,8-9,14-18,21-22H,1,6-7,10-13H2,2H3,(H,35,36,37)
InChIKeyNSAYRUBIZQFNTG-UHFFFAOYSA-N
XLogP6.42
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.61
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-[5-(4-fluorophenyl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 166086373
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-[5-(5-amino-4-fluoro-2-methylphenyl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 166086418
(1Z)-2-[6-[4-[5-(2,4-difluorophenyl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxy-2-azaspiro[3.4]octan-2-yl]buta-1,3-dien-1-ol
CID 174026156
1-[4-[4-(4-chloro-2-hydroxyanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 59404847
1-[4-[7-methoxy-4-[2-methoxy-5-(1,2-oxazol-4-yl)anilino]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 166086228
1-[4-[4-(2,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 155235870
sodium 1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 54767761
1-[4-[4-[5-(1-benzofuran-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 166086372
1-[4-[4-(3,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25128361
1-[4-[4-(3-chloro-4-hydroxyanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25123749

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-cyclopropyloxy-5-(2,4-difluorophenyl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[4-[2-cyclopropyloxy-5-(2,4-difluorophenyl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (CID 167215880) is 1-[4-[4-[2-cyclopropyloxy-5-(2,4-difluorophenyl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[4-[2-cyclopropyloxy-5-(2,4-difluorophenyl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[4-[2-cyclopropyloxy-5-(2,4-difluorophenyl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Oc2cc3c(Nc4cc(-c5ccc(F)cc5F)ccc4OC4CC4)ncnc3cc2OC)CC1.
What is the InChIKey of 1-[4-[4-[2-cyclopropyloxy-5-(2,4-difluorophenyl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The InChIKey is NSAYRUBIZQFNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F2N4O4/c1-3-31(39)38-12-10-22(11-13-38)42-30-16-24-26(17-29(30)40-2)35-18-36-32(24)37-27-14-19(4-9-28(27)41-21-6-7-21)23-8-5-20(33)15-25(23)34/h3-5,8-9,14-18,21-22H,1,6-7,10-13H2,2H3,(H,35,36,37).
What are the key properties of 1-[4-[4-[2-cyclopropyloxy-5-(2,4-difluorophenyl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?
1-[4-[4-[2-cyclopropyloxy-5-(2,4-difluorophenyl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one has a molecular weight of 572.61 g/mol, XLogP of 6.42, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-cyclopropyloxy-5-(2,4-difluorophenyl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167215880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).