1-[3-[7-methoxy-4-[2-methoxy-5-[(E)-3-methyliminoprop-1-enyl]anilino]quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one

C27H29N5O4 — CID 167215841

IUPAC1-[3-[7-methoxy-4-[2-methoxy-5-[(E)-3-methyliminoprop-1-enyl]anilino]quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Oc2cc3c(Nc4cc(/C=C/C=N/C)ccc4OC)ncnc3cc2OC)C1
InChIInChI=1S/C27H29N5O4/c1-5-26(33)32-12-10-19(16-32)36-25-14-20-21(15-24(25)35-4)29-17-30-27(20)31-22-13-18(7-6-11-28-2)8-9-23(22)34-3/h5-9,11,13-15,17,19H,1,10,12,16H2,2-4H3,(H,29,30,31)/b7-6+,28-11+
InChIKeyNPERKYZOHCQQBR-HREXUYPPSA-N
MW487.56 g/mol
LogP4.27
Rot. Bonds9

About 1-[3-[7-methoxy-4-[2-methoxy-5-[(E)-3-methyliminoprop-1-enyl]anilino]quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one

1-[3-[7-methoxy-4-[2-methoxy-5-[(E)-3-methyliminoprop-1-enyl]anilino]quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 167215841) has the molecular formula C27H29N5O4 and a molecular weight of 487.56 g/mol. Its IUPAC name is 1-[3-[7-methoxy-4-[2-methoxy-5-[(E)-3-methyliminoprop-1-enyl]anilino]quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[7-methoxy-4-[2-methoxy-5-[(E)-3-methyliminoprop-1-enyl]anilino]quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
PubChem CID167215841
Molecular FormulaC27H29N5O4
Molecular Weight487.56 g/mol
Exact Mass487.22
IUPAC Name1-[3-[7-methoxy-4-[2-methoxy-5-[(E)-3-methyliminoprop-1-enyl]anilino]quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Oc2cc3c(Nc4cc(/C=C/C=N/C)ccc4OC)ncnc3cc2OC)C1
InChIInChI=1S/C27H29N5O4/c1-5-26(33)32-12-10-19(16-32)36-25-14-20-21(15-24(25)35-4)29-17-30-27(20)31-22-13-18(7-6-11-28-2)8-9-23(22)34-3/h5-9,11,13-15,17,19H,1,10,12,16H2,2-4H3,(H,29,30,31)/b7-6+,28-11+
InChIKeyNPERKYZOHCQQBR-HREXUYPPSA-N
XLogP4.27
TPSA98.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-[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
N-[3-[4-methoxy-3-[[7-methoxy-6-(1-prop-2-enoylazetidin-3-yl)oxyquinazolin-4-yl]amino]phenyl]phenyl]cyclopropanecarboxamide
CID 166086276
1-[4-[4-(2,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 155235870
1-[3-[4-[5-(furan-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one
CID 166086290
1-[4-[7-methoxy-4-[2-methoxy-5-(oxolan-2-yl)anilino]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 166086185
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-[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-(4-chloro-2-hydroxyanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 59404847
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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-methoxy-4-[2-methoxy-5-[(E)-3-methyliminoprop-1-enyl]anilino]quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[7-methoxy-4-[2-methoxy-5-[(E)-3-methyliminoprop-1-enyl]anilino]quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one (CID 167215841) is 1-[3-[7-methoxy-4-[2-methoxy-5-[(E)-3-methyliminoprop-1-enyl]anilino]quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[7-methoxy-4-[2-methoxy-5-[(E)-3-methyliminoprop-1-enyl]anilino]quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[7-methoxy-4-[2-methoxy-5-[(E)-3-methyliminoprop-1-enyl]anilino]quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Oc2cc3c(Nc4cc(/C=C/C=N/C)ccc4OC)ncnc3cc2OC)C1.
What is the InChIKey of 1-[3-[7-methoxy-4-[2-methoxy-5-[(E)-3-methyliminoprop-1-enyl]anilino]quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is NPERKYZOHCQQBR-HREXUYPPSA-N. The full InChI is InChI=1S/C27H29N5O4/c1-5-26(33)32-12-10-19(16-32)36-25-14-20-21(15-24(25)35-4)29-17-30-27(20)31-22-13-18(7-6-11-28-2)8-9-23(22)34-3/h5-9,11,13-15,17,19H,1,10,12,16H2,2-4H3,(H,29,30,31)/b7-6+,28-11+.
What are the key properties of 1-[3-[7-methoxy-4-[2-methoxy-5-[(E)-3-methyliminoprop-1-enyl]anilino]quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?
1-[3-[7-methoxy-4-[2-methoxy-5-[(E)-3-methyliminoprop-1-enyl]anilino]quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 487.56 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-methoxy-4-[2-methoxy-5-[(E)-3-methyliminoprop-1-enyl]anilino]quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167215841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).