3-[2-[5-[(2-amino-3-chloro-4-pyridinyl)oxy]pyrimidin-2-yl]acetyl]-5-(4-fluorophenyl)-1-prop-2-enylpyridazin-4-one

C24H18ClFN6O3 — CID 167572094

IUPAC3-[2-[5-[(2-amino-3-chloro-4-pyridinyl)oxy]pyrimidin-2-yl]acetyl]-5-(4-fluorophenyl)-1-prop-2-enylpyridazin-4-one
SMILESC=CCn1cc(-c2ccc(F)cc2)c(=O)c(C(=O)Cc2ncc(Oc3ccnc(N)c3Cl)cn2)n1
InChIInChI=1S/C24H18ClFN6O3/c1-2-9-32-13-17(14-3-5-15(26)6-4-14)23(34)22(31-32)18(33)10-20-29-11-16(12-30-20)35-19-7-8-28-24(27)21(19)25/h2-8,11-13H,1,9-10H2,(H2,27,28)
InChIKeyUKJYWQIDCDYTBO-UHFFFAOYSA-N
MW492.90 g/mol
LogP3.87
Rot. Bonds8

About 3-[2-[5-[(2-amino-3-chloro-4-pyridinyl)oxy]pyrimidin-2-yl]acetyl]-5-(4-fluorophenyl)-1-prop-2-enylpyridazin-4-one

3-[2-[5-[(2-amino-3-chloro-4-pyridinyl)oxy]pyrimidin-2-yl]acetyl]-5-(4-fluorophenyl)-1-prop-2-enylpyridazin-4-one (PubChem CID 167572094) has the molecular formula C24H18ClFN6O3 and a molecular weight of 492.90 g/mol. Its IUPAC name is 3-[2-[5-[(2-amino-3-chloro-4-pyridinyl)oxy]pyrimidin-2-yl]acetyl]-5-(4-fluorophenyl)-1-prop-2-enylpyridazin-4-one.

Molecular Properties

Compound Name3-[2-[5-[(2-amino-3-chloro-4-pyridinyl)oxy]pyrimidin-2-yl]acetyl]-5-(4-fluorophenyl)-1-prop-2-enylpyridazin-4-one
PubChem CID167572094
Molecular FormulaC24H18ClFN6O3
Molecular Weight492.90 g/mol
Exact Mass492.11
IUPAC Name3-[2-[5-[(2-amino-3-chloro-4-pyridinyl)oxy]pyrimidin-2-yl]acetyl]-5-(4-fluorophenyl)-1-prop-2-enylpyridazin-4-one
SMILESC=CCn1cc(-c2ccc(F)cc2)c(=O)c(C(=O)Cc2ncc(Oc3ccnc(N)c3Cl)cn2)n1
InChIInChI=1S/C24H18ClFN6O3/c1-2-9-32-13-17(14-3-5-15(26)6-4-14)23(34)22(31-32)18(33)10-20-29-11-16(12-30-20)35-19-7-8-28-24(27)21(19)25/h2-8,11-13H,1,9-10H2,(H2,27,28)
InChIKeyUKJYWQIDCDYTBO-UHFFFAOYSA-N
XLogP3.87
TPSA125.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.90
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[5-[(2-amino-3-chloro-4-pyridinyl)oxy]-2-pyridinyl]acetyl]-5-(4-fluorophenyl)-1-methylpyridazin-4-one
CID 167533425
3-[2-[5-[[2-(benzhydrylideneamino)-3-chloro-4-pyridinyl]oxy]pyrimidin-2-yl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridazin-4-one;3-[2-[5-[(2,3-dichloro-4-pyridinyl)oxy]pyrimidin-2-yl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridazin-4-one
CID 167584277
1-cyclopropyl-3-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxypyrimidin-2-yl]acetyl]-5-(4-fluorophenyl)pyridazin-4-one
CID 163439084
3-[2-[5-(3-amino-2-chlorophenoxy)-2-pyridinyl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridazin-4-one
CID 167534600
3-[2-[2-(3-amino-2-chlorophenoxy)pyrimidin-5-yl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridazin-4-one
CID 167653562
3-[2-[6-(3-amino-2-chlorophenoxy)-3-pyridinyl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridazin-4-one
CID 167653563
ethyl 5-(4-fluorophenyl)-4-oxo-1-prop-2-enylpyridazine-3-carboxylate;ethyl 4-(4-fluorophenyl)-5-oxo-2H-pyridine-6-carboxylate
CID 167644670
1-cyclopropyl-3-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxypyrimidin-2-yl]acetyl]-5-(4-fluorophenyl)pyridin-4-one
CID 163609579
N-[6-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-pyridinyl]-5-(4-fluoro-2-prop-2-enylphenyl)-4-oxo-1H-pyridazine-3-carboxamide
CID 175106752
3-[2-[5-(3-amino-2-chlorophenoxy)-2-pyridinyl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridin-4-one
CID 167534603
[3-[[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]carbamoyl]-5-(4-fluorophenyl)-4-oxo-1-pyridinyl]methyl phosphate
CID 159266494
1-ethyl-5-(4-fluorophenyl)-4-oxopyridazine-3-carboxylic acid
CID 156756923

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[(2-amino-3-chloro-4-pyridinyl)oxy]pyrimidin-2-yl]acetyl]-5-(4-fluorophenyl)-1-prop-2-enylpyridazin-4-one?
The IUPAC name of 3-[2-[5-[(2-amino-3-chloro-4-pyridinyl)oxy]pyrimidin-2-yl]acetyl]-5-(4-fluorophenyl)-1-prop-2-enylpyridazin-4-one (CID 167572094) is 3-[2-[5-[(2-amino-3-chloro-4-pyridinyl)oxy]pyrimidin-2-yl]acetyl]-5-(4-fluorophenyl)-1-prop-2-enylpyridazin-4-one.
What is the SMILES notation for 3-[2-[5-[(2-amino-3-chloro-4-pyridinyl)oxy]pyrimidin-2-yl]acetyl]-5-(4-fluorophenyl)-1-prop-2-enylpyridazin-4-one?
The canonical SMILES for 3-[2-[5-[(2-amino-3-chloro-4-pyridinyl)oxy]pyrimidin-2-yl]acetyl]-5-(4-fluorophenyl)-1-prop-2-enylpyridazin-4-one is C=CCn1cc(-c2ccc(F)cc2)c(=O)c(C(=O)Cc2ncc(Oc3ccnc(N)c3Cl)cn2)n1.
What is the InChIKey of 3-[2-[5-[(2-amino-3-chloro-4-pyridinyl)oxy]pyrimidin-2-yl]acetyl]-5-(4-fluorophenyl)-1-prop-2-enylpyridazin-4-one?
The InChIKey is UKJYWQIDCDYTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN6O3/c1-2-9-32-13-17(14-3-5-15(26)6-4-14)23(34)22(31-32)18(33)10-20-29-11-16(12-30-20)35-19-7-8-28-24(27)21(19)25/h2-8,11-13H,1,9-10H2,(H2,27,28).
What are the key properties of 3-[2-[5-[(2-amino-3-chloro-4-pyridinyl)oxy]pyrimidin-2-yl]acetyl]-5-(4-fluorophenyl)-1-prop-2-enylpyridazin-4-one?
3-[2-[5-[(2-amino-3-chloro-4-pyridinyl)oxy]pyrimidin-2-yl]acetyl]-5-(4-fluorophenyl)-1-prop-2-enylpyridazin-4-one has a molecular weight of 492.90 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-[(2-amino-3-chloro-4-pyridinyl)oxy]pyrimidin-2-yl]acetyl]-5-(4-fluorophenyl)-1-prop-2-enylpyridazin-4-one is sourced from PubChem (CID 167572094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).