N-[3-fluoro-4-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]oxyphenyl]-1-methylcyclopropane-1-carboxamide

C27H31FN4O4 — CID 134566631

IUPACN-[3-fluoro-4-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]oxyphenyl]-1-methylcyclopropane-1-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)C4(C)CC4)cc3F)ncnc2cc1OCC1CCN(C)CC1
InChIInChI=1S/C27H31FN4O4/c1-27(8-9-27)26(33)31-18-4-5-22(20(28)12-18)36-25-19-13-23(34-3)24(14-21(19)29-16-30-25)35-15-17-6-10-32(2)11-7-17/h4-5,12-14,16-17H,6-11,15H2,1-3H3,(H,31,33)
InChIKeyGSYQWMRURLWQAO-UHFFFAOYSA-N
MW494.57 g/mol
LogP5.03
Rot. Bonds8

About N-[3-fluoro-4-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]oxyphenyl]-1-methylcyclopropane-1-carboxamide

N-[3-fluoro-4-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]oxyphenyl]-1-methylcyclopropane-1-carboxamide (PubChem CID 134566631) has the molecular formula C27H31FN4O4 and a molecular weight of 494.57 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]oxyphenyl]-1-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]oxyphenyl]-1-methylcyclopropane-1-carboxamide
PubChem CID134566631
Molecular FormulaC27H31FN4O4
Molecular Weight494.57 g/mol
Exact Mass494.23
IUPAC NameN-[3-fluoro-4-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]oxyphenyl]-1-methylcyclopropane-1-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)C4(C)CC4)cc3F)ncnc2cc1OCC1CCN(C)CC1
InChIInChI=1S/C27H31FN4O4/c1-27(8-9-27)26(33)31-18-4-5-22(20(28)12-18)36-25-19-13-23(34-3)24(14-21(19)29-16-30-25)35-15-17-6-10-32(2)11-7-17/h4-5,12-14,16-17H,6-11,15H2,1-3H3,(H,31,33)
InChIKeyGSYQWMRURLWQAO-UHFFFAOYSA-N
XLogP5.03
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.57
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-N'-[3-fluoro-4-[7-methoxy-6-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]oxyphenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide
CID 130443839
tert-butyl 4-[[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylate
CID 58830572
N'-[3-fluoro-4-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxyphenyl]-N-[[4-(fluoromethyl)phenyl]methyl]oxamide
CID 118612150
N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]furan-3-carboxamide
CID 166515218
1-N'-[3-fluoro-4-[6-methoxy-7-[[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]methoxy]quinolin-4-yl]oxyphenyl]-1-N-methylcyclopropane-1,1-dicarboxamide
CID 142291686
1-N'-[4-[7-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]methoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 71135876
6-methoxy-4-(3-methylphenoxy)-7-[(1-methylpiperidin-4-yl)methoxy]quinazoline
CID 143865456
tert-butyl 4-[[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxymethyl]piperidine-1-carboxylate
CID 90315211
1-N'-[4-[7-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]methoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide
CID 71140549
N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]formamide
CID 146180749
N-[3-bromo-4-(2-fluorophenoxy)phenyl]-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine
CID 166515235
2-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-yl]oxyanilino]-2-hydroxy-N-(2-phenylethyl)acetamide
CID 134566590

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]oxyphenyl]-1-methylcyclopropane-1-carboxamide?
The IUPAC name of N-[3-fluoro-4-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]oxyphenyl]-1-methylcyclopropane-1-carboxamide (CID 134566631) is N-[3-fluoro-4-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]oxyphenyl]-1-methylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]oxyphenyl]-1-methylcyclopropane-1-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]oxyphenyl]-1-methylcyclopropane-1-carboxamide is COc1cc2c(Oc3ccc(NC(=O)C4(C)CC4)cc3F)ncnc2cc1OCC1CCN(C)CC1.
What is the InChIKey of N-[3-fluoro-4-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]oxyphenyl]-1-methylcyclopropane-1-carboxamide?
The InChIKey is GSYQWMRURLWQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O4/c1-27(8-9-27)26(33)31-18-4-5-22(20(28)12-18)36-25-19-13-23(34-3)24(14-21(19)29-16-30-25)35-15-17-6-10-32(2)11-7-17/h4-5,12-14,16-17H,6-11,15H2,1-3H3,(H,31,33).
What are the key properties of N-[3-fluoro-4-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]oxyphenyl]-1-methylcyclopropane-1-carboxamide?
N-[3-fluoro-4-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]oxyphenyl]-1-methylcyclopropane-1-carboxamide has a molecular weight of 494.57 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]oxyphenyl]-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 134566631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).