N-[1-[4-[[6-(6,7-dimethoxyquinolin-4-yl)oxyquinazolin-2-yl]amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]prop-2-enamide

C34H31F3N6O4 — CID 126738303

IUPACN-[1-[4-[[6-(6,7-dimethoxyquinolin-4-yl)oxyquinazolin-2-yl]amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]prop-2-enamide
SMILESC=CC(=O)NC1CCN(c2ccc(Nc3ncc4cc(Oc5ccnc6cc(OC)c(OC)cc56)ccc4n3)cc2C(F)(F)F)CC1
InChIInChI=1S/C34H31F3N6O4/c1-4-32(44)40-21-10-13-43(14-11-21)28-8-5-22(16-25(28)34(35,36)37)41-33-39-19-20-15-23(6-7-26(20)42-33)47-29-9-12-38-27-18-31(46-3)30(45-2)17-24(27)29/h4-9,12,15-19,21H,1,10-11,13-14H2,2-3H3,(H,40,44)(H,39,41,42)
InChIKeyKTOVEJGADQAOHM-UHFFFAOYSA-N
MW644.65 g/mol
LogP7.02
Rot. Bonds9

About N-[1-[4-[[6-(6,7-dimethoxyquinolin-4-yl)oxyquinazolin-2-yl]amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]prop-2-enamide

N-[1-[4-[[6-(6,7-dimethoxyquinolin-4-yl)oxyquinazolin-2-yl]amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]prop-2-enamide (PubChem CID 126738303) has the molecular formula C34H31F3N6O4 and a molecular weight of 644.65 g/mol. Its IUPAC name is N-[1-[4-[[6-(6,7-dimethoxyquinolin-4-yl)oxyquinazolin-2-yl]amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-[4-[[6-(6,7-dimethoxyquinolin-4-yl)oxyquinazolin-2-yl]amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]prop-2-enamide
PubChem CID126738303
Molecular FormulaC34H31F3N6O4
Molecular Weight644.65 g/mol
Exact Mass644.24
IUPAC NameN-[1-[4-[[6-(6,7-dimethoxyquinolin-4-yl)oxyquinazolin-2-yl]amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]prop-2-enamide
SMILESC=CC(=O)NC1CCN(c2ccc(Nc3ncc4cc(Oc5ccnc6cc(OC)c(OC)cc56)ccc4n3)cc2C(F)(F)F)CC1
InChIInChI=1S/C34H31F3N6O4/c1-4-32(44)40-21-10-13-43(14-11-21)28-8-5-22(16-25(28)34(35,36)37)41-33-39-19-20-15-23(6-7-26(20)42-33)47-29-9-12-38-27-18-31(46-3)30(45-2)17-24(27)29/h4-9,12,15-19,21H,1,10-11,13-14H2,2-3H3,(H,40,44)(H,39,41,42)
InChIKeyKTOVEJGADQAOHM-UHFFFAOYSA-N
XLogP7.02
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.65
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[6-(6,7-dimethoxyquinolin-4-yl)oxyquinazolin-2-yl]amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]prop-2-enamide?
The IUPAC name of N-[1-[4-[[6-(6,7-dimethoxyquinolin-4-yl)oxyquinazolin-2-yl]amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]prop-2-enamide (CID 126738303) is N-[1-[4-[[6-(6,7-dimethoxyquinolin-4-yl)oxyquinazolin-2-yl]amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]prop-2-enamide.
What is the SMILES notation for N-[1-[4-[[6-(6,7-dimethoxyquinolin-4-yl)oxyquinazolin-2-yl]amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]prop-2-enamide?
The canonical SMILES for N-[1-[4-[[6-(6,7-dimethoxyquinolin-4-yl)oxyquinazolin-2-yl]amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]prop-2-enamide is C=CC(=O)NC1CCN(c2ccc(Nc3ncc4cc(Oc5ccnc6cc(OC)c(OC)cc56)ccc4n3)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[1-[4-[[6-(6,7-dimethoxyquinolin-4-yl)oxyquinazolin-2-yl]amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]prop-2-enamide?
The InChIKey is KTOVEJGADQAOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F3N6O4/c1-4-32(44)40-21-10-13-43(14-11-21)28-8-5-22(16-25(28)34(35,36)37)41-33-39-19-20-15-23(6-7-26(20)42-33)47-29-9-12-38-27-18-31(46-3)30(45-2)17-24(27)29/h4-9,12,15-19,21H,1,10-11,13-14H2,2-3H3,(H,40,44)(H,39,41,42).
What are the key properties of N-[1-[4-[[6-(6,7-dimethoxyquinolin-4-yl)oxyquinazolin-2-yl]amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]prop-2-enamide?
N-[1-[4-[[6-(6,7-dimethoxyquinolin-4-yl)oxyquinazolin-2-yl]amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]prop-2-enamide has a molecular weight of 644.65 g/mol, XLogP of 7.02, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[6-(6,7-dimethoxyquinolin-4-yl)oxyquinazolin-2-yl]amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]prop-2-enamide is sourced from PubChem (CID 126738303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).