7-(6,7-dimethoxyquinolin-4-yl)oxy-N-[4-[4-(methylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]quinazolin-2-amine;3-(1-methylpiperidin-2-yl)propanal

C41H48F3N7O4 — CID 145278862

IUPAC7-(6,7-dimethoxyquinolin-4-yl)oxy-N-[4-[4-(methylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]quinazolin-2-amine;3-(1-methylpiperidin-2-yl)propanal
SMILESCN1CCCCC1CCC=O.CNC1CCN(c2ccc(Nc3ncc4ccc(Oc5ccnc6cc(OC)c(OC)cc56)cc4n3)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H31F3N6O3.C9H17NO/c1-36-20-9-12-41(13-10-20)27-7-5-21(14-24(27)32(33,34)35)39-31-38-18-19-4-6-22(15-25(19)40-31)44-28-8-11-37-26-17-30(43-3)29(42-2)16-23(26)28;1-10-7-3-2-5-9(10)6-4-8-11/h4-8,11,14-18,20,36H,9-10,12-13H2,1-3H3,(H,38,39,40);8-9H,2-7H2,1H3
InChIKeyJRDZBORGVDZYEB-UHFFFAOYSA-N
MW759.87 g/mol
LogP8.39
Rot. Bonds11

About 7-(6,7-dimethoxyquinolin-4-yl)oxy-N-[4-[4-(methylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]quinazolin-2-amine;3-(1-methylpiperidin-2-yl)propanal

7-(6,7-dimethoxyquinolin-4-yl)oxy-N-[4-[4-(methylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]quinazolin-2-amine;3-(1-methylpiperidin-2-yl)propanal (PubChem CID 145278862) has the molecular formula C41H48F3N7O4 and a molecular weight of 759.87 g/mol. Its IUPAC name is 7-(6,7-dimethoxyquinolin-4-yl)oxy-N-[4-[4-(methylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]quinazolin-2-amine;3-(1-methylpiperidin-2-yl)propanal.

Molecular Properties

Compound Name7-(6,7-dimethoxyquinolin-4-yl)oxy-N-[4-[4-(methylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]quinazolin-2-amine;3-(1-methylpiperidin-2-yl)propanal
PubChem CID145278862
Molecular FormulaC41H48F3N7O4
Molecular Weight759.87 g/mol
Exact Mass759.37
IUPAC Name7-(6,7-dimethoxyquinolin-4-yl)oxy-N-[4-[4-(methylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]quinazolin-2-amine;3-(1-methylpiperidin-2-yl)propanal
SMILESCN1CCCCC1CCC=O.CNC1CCN(c2ccc(Nc3ncc4ccc(Oc5ccnc6cc(OC)c(OC)cc56)cc4n3)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H31F3N6O3.C9H17NO/c1-36-20-9-12-41(13-10-20)27-7-5-21(14-24(27)32(33,34)35)39-31-38-18-19-4-6-22(15-25(19)40-31)44-28-8-11-37-26-17-30(43-3)29(42-2)16-23(26)28;1-10-7-3-2-5-9(10)6-4-8-11/h4-8,11,14-18,20,36H,9-10,12-13H2,1-3H3,(H,38,39,40);8-9H,2-7H2,1H3
InChIKeyJRDZBORGVDZYEB-UHFFFAOYSA-N
XLogP8.39
TPSA113.97 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500759.87
LogP ≤ 58.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

5-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-2-[(4-fluorophenyl)amino]-3-methylpyrimidin-4(3H)-one
CID 11857949
5-(4-(6,7-dimethoxyquinolin-4-yloxy)-3-fluorophenyl)-2-(3-fluorophenylamino)-3-methyl-3H-pyrimidin-4-one
CID 11858025
5-{4-[(6,7-Dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-2-[(2-fluorophenyl)amino]-3-methyl-3,4-dihydropyrimidin-4-one
CID 11858028
5-[3-Fluoro-4-[[6-methoxy-7-(3-morpholinopropoxy)quinolin-4-yl]oxy]phenyl]-2-(4-fluorophenylamino)-3-methylpyrimidin-4(3H)-one
CID 11858109
4(3H)-Pyrimidinone, 2-[(4-fluorophenyl)amino]-5-[5-[[6-methoxy-7-[3-(4-morpholinyl)propoxy]-4-quinolinyl]oxy]-2-pyridinyl]-3-methyl-
CID 24769780
4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-(4-isoquinolin-5-yloxyphenyl)piperazine-1-carboxamide
CID 10168074
N-(3-methoxyphenyl)-2-[4-(6,7-dimethoxyquinazolin-4-yloxy)phenyl]acetamide
CID 57396557
4-[6-Methoxy-7-(3-piperidin-1-yl-propoxy)-quinazolin-4-yl]-piperazine-1-carbothioic acid (6-trifluoromethyl-pyridin-3-ylmethyl)-amide
CID 10121530
4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-[(6-phenyl-3-pyridinyl)methyl]piperazine-1-carbothioamide
CID 10189131
(6,7-Diethoxy-quinazolin-4-yl)-(3-pyridin-2-yl-phenyl)-amine
CID 10872751
N-(5-dimethylaminopyridin-2-yl)-2-[4-(6,7-dimethoxyquinazolin-4-yloxy)phenyl]acetamide
CID 11719537
2-Anilino-5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one
CID 11858191

Frequently Asked Questions

What is the IUPAC name of 7-(6,7-dimethoxyquinolin-4-yl)oxy-N-[4-[4-(methylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]quinazolin-2-amine;3-(1-methylpiperidin-2-yl)propanal?
The IUPAC name of 7-(6,7-dimethoxyquinolin-4-yl)oxy-N-[4-[4-(methylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]quinazolin-2-amine;3-(1-methylpiperidin-2-yl)propanal (CID 145278862) is 7-(6,7-dimethoxyquinolin-4-yl)oxy-N-[4-[4-(methylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]quinazolin-2-amine;3-(1-methylpiperidin-2-yl)propanal.
What is the SMILES notation for 7-(6,7-dimethoxyquinolin-4-yl)oxy-N-[4-[4-(methylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]quinazolin-2-amine;3-(1-methylpiperidin-2-yl)propanal?
The canonical SMILES for 7-(6,7-dimethoxyquinolin-4-yl)oxy-N-[4-[4-(methylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]quinazolin-2-amine;3-(1-methylpiperidin-2-yl)propanal is CN1CCCCC1CCC=O.CNC1CCN(c2ccc(Nc3ncc4ccc(Oc5ccnc6cc(OC)c(OC)cc56)cc4n3)cc2C(F)(F)F)CC1.
What is the InChIKey of 7-(6,7-dimethoxyquinolin-4-yl)oxy-N-[4-[4-(methylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]quinazolin-2-amine;3-(1-methylpiperidin-2-yl)propanal?
The InChIKey is JRDZBORGVDZYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N6O3.C9H17NO/c1-36-20-9-12-41(13-10-20)27-7-5-21(14-24(27)32(33,34)35)39-31-38-18-19-4-6-22(15-25(19)40-31)44-28-8-11-37-26-17-30(43-3)29(42-2)16-23(26)28;1-10-7-3-2-5-9(10)6-4-8-11/h4-8,11,14-18,20,36H,9-10,12-13H2,1-3H3,(H,38,39,40);8-9H,2-7H2,1H3.
What are the key properties of 7-(6,7-dimethoxyquinolin-4-yl)oxy-N-[4-[4-(methylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]quinazolin-2-amine;3-(1-methylpiperidin-2-yl)propanal?
7-(6,7-dimethoxyquinolin-4-yl)oxy-N-[4-[4-(methylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]quinazolin-2-amine;3-(1-methylpiperidin-2-yl)propanal has a molecular weight of 759.87 g/mol, XLogP of 8.39, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6,7-dimethoxyquinolin-4-yl)oxy-N-[4-[4-(methylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]quinazolin-2-amine;3-(1-methylpiperidin-2-yl)propanal is sourced from PubChem (CID 145278862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).