N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide

C36H33FN6O5 — CID 154637963

IUPACN-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccccc5)n5nccc5n4)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C36H33FN6O5/c1-45-33-21-26-28(23-34(33)47-17-5-14-42-15-18-46-19-16-42)38-12-10-31(26)48-32-9-8-25(20-27(32)37)40-36(44)29-22-30(24-6-3-2-4-7-24)43-35(41-29)11-13-39-43/h2-4,6-13,20-23H,5,14-19H2,1H3,(H,40,44)
InChIKeyWUMZZRYDPMWPKL-UHFFFAOYSA-N
MW648.70 g/mol
LogP6.24
Rot. Bonds11

About N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide

N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide (PubChem CID 154637963) has the molecular formula C36H33FN6O5 and a molecular weight of 648.70 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide
PubChem CID154637963
Molecular FormulaC36H33FN6O5
Molecular Weight648.70 g/mol
Exact Mass648.25
IUPAC NameN-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccccc5)n5nccc5n4)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C36H33FN6O5/c1-45-33-21-26-28(23-34(33)47-17-5-14-42-15-18-46-19-16-42)38-12-10-31(26)48-32-9-8-25(20-27(32)37)40-36(44)29-22-30(24-6-3-2-4-7-24)43-35(41-29)11-13-39-43/h2-4,6-13,20-23H,5,14-19H2,1H3,(H,40,44)
InChIKeyWUMZZRYDPMWPKL-UHFFFAOYSA-N
XLogP6.24
TPSA112.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.70
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[5-({6-methoxy-7-[3-(morpholin-4-yl)propoxy]quinazolin-4-yl}amino)pyrimidin-2-yl]benzamide
CID 23646072
4-Aminopyrazole quinazoline, 6
CID 11249657
Axl-IN-13
CID 139533572
N-[2-({6-methoxy-7-[3-(morpholin-4-yl)propoxy]quinazolin-4-yl}amino)pyrimidin-5-yl]benzamide
CID 23646073
2-benzyl-5-[3-fluoro-4-({6-methoxy-7-[3-(1H-1,2,4-triazol-1-yl)propoxy]quinolin-4-yl}oxy)phenyl]-3-methyl-3,4-dihydropyrimidin-4-one
CID 11858029
Triazolopyridazine, 10h
CID 24864995
Benzamide, N-[6-[(6,7-dimethoxy-4-quinolinyl)oxy]-1-methyl-1H-indazol-3-yl]-3-(trifluoromethyl)-
CID 11398307
N-(3-{[7-Methoxy-6-(2-Pyrrolidin-1-Ylethoxy)quinazolin-4-Yl]amino}-4-Methylphenyl)-2-Morpholin-4-Ylisonicotinamide
CID 5327065
4-ethyl-N-[5-({6-methoxy-7-[3-(morpholin-4-yl)propoxy]quinazolin-4-yl}amino)pyrimidin-2-yl]benzamide
CID 23646076
2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]-N-[5-(dimethylamino)-2-pyridinyl]acetamide
CID 57398329
4-chloro-N-(6-(6,7-dimethoxyquinolin-4-yloxy)-1-methyl-1H-indazol-3-yl)picolinamide
CID 11248850
N-(6-(6,7-dimethoxyquinolin-4-yloxy)-1-methyl-1H-indazol-3-yl)-3-methylbenzamide
CID 11363357

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide?
The IUPAC name of N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide (CID 154637963) is N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccccc5)n5nccc5n4)cc3F)ccnc2cc1OCCCN1CCOCC1.
What is the InChIKey of N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide?
The InChIKey is WUMZZRYDPMWPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33FN6O5/c1-45-33-21-26-28(23-34(33)47-17-5-14-42-15-18-46-19-16-42)38-12-10-31(26)48-32-9-8-25(20-27(32)37)40-36(44)29-22-30(24-6-3-2-4-7-24)43-35(41-29)11-13-39-43/h2-4,6-13,20-23H,5,14-19H2,1H3,(H,40,44).
What are the key properties of N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide?
N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide has a molecular weight of 648.70 g/mol, XLogP of 6.24, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 154637963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).