N-[4-[4-amino-3-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-oxo-6H-pyrazolo[3,4-d]pyridazin-2-yl]-2-fluorophenyl]prop-2-enamide

C27H22FN7O4 — CID 171617543

IUPACN-[4-[4-amino-3-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-oxo-6H-pyrazolo[3,4-d]pyridazin-2-yl]-2-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(-n2nc3c(=O)[nH]nc(N)c3c2-c2ccc(Oc3cccc(C)n3)c(OC)c2)cc1F
InChIInChI=1S/C27H22FN7O4/c1-4-21(36)31-18-10-9-16(13-17(18)28)35-25(23-24(34-35)27(37)33-32-26(23)29)15-8-11-19(20(12-15)38-3)39-22-7-5-6-14(2)30-22/h4-13H,1H2,2-3H3,(H2,29,32)(H,31,36)(H,33,37)
InChIKeyREVYTALCDJMRTI-UHFFFAOYSA-N
MW527.52 g/mol
LogP4.13
Rot. Bonds7

About N-[4-[4-amino-3-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-oxo-6H-pyrazolo[3,4-d]pyridazin-2-yl]-2-fluorophenyl]prop-2-enamide

N-[4-[4-amino-3-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-oxo-6H-pyrazolo[3,4-d]pyridazin-2-yl]-2-fluorophenyl]prop-2-enamide (PubChem CID 171617543) has the molecular formula C27H22FN7O4 and a molecular weight of 527.52 g/mol. Its IUPAC name is N-[4-[4-amino-3-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-oxo-6H-pyrazolo[3,4-d]pyridazin-2-yl]-2-fluorophenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[4-amino-3-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-oxo-6H-pyrazolo[3,4-d]pyridazin-2-yl]-2-fluorophenyl]prop-2-enamide
PubChem CID171617543
Molecular FormulaC27H22FN7O4
Molecular Weight527.52 g/mol
Exact Mass527.17
IUPAC NameN-[4-[4-amino-3-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-oxo-6H-pyrazolo[3,4-d]pyridazin-2-yl]-2-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(-n2nc3c(=O)[nH]nc(N)c3c2-c2ccc(Oc3cccc(C)n3)c(OC)c2)cc1F
InChIInChI=1S/C27H22FN7O4/c1-4-21(36)31-18-10-9-16(13-17(18)28)35-25(23-24(34-35)27(37)33-32-26(23)29)15-8-11-19(20(12-15)38-3)39-22-7-5-6-14(2)30-22/h4-13H,1H2,2-3H3,(H2,29,32)(H,31,36)(H,33,37)
InChIKeyREVYTALCDJMRTI-UHFFFAOYSA-N
XLogP4.13
TPSA150.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.52
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-3-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-oxo-6H-pyrazolo[3,4-d]pyridazin-2-yl]-2-fluorophenyl]prop-2-enamide?
The IUPAC name of N-[4-[4-amino-3-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-oxo-6H-pyrazolo[3,4-d]pyridazin-2-yl]-2-fluorophenyl]prop-2-enamide (CID 171617543) is N-[4-[4-amino-3-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-oxo-6H-pyrazolo[3,4-d]pyridazin-2-yl]-2-fluorophenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[4-amino-3-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-oxo-6H-pyrazolo[3,4-d]pyridazin-2-yl]-2-fluorophenyl]prop-2-enamide?
The canonical SMILES for N-[4-[4-amino-3-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-oxo-6H-pyrazolo[3,4-d]pyridazin-2-yl]-2-fluorophenyl]prop-2-enamide is C=CC(=O)Nc1ccc(-n2nc3c(=O)[nH]nc(N)c3c2-c2ccc(Oc3cccc(C)n3)c(OC)c2)cc1F.
What is the InChIKey of N-[4-[4-amino-3-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-oxo-6H-pyrazolo[3,4-d]pyridazin-2-yl]-2-fluorophenyl]prop-2-enamide?
The InChIKey is REVYTALCDJMRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN7O4/c1-4-21(36)31-18-10-9-16(13-17(18)28)35-25(23-24(34-35)27(37)33-32-26(23)29)15-8-11-19(20(12-15)38-3)39-22-7-5-6-14(2)30-22/h4-13H,1H2,2-3H3,(H2,29,32)(H,31,36)(H,33,37).
What are the key properties of N-[4-[4-amino-3-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-oxo-6H-pyrazolo[3,4-d]pyridazin-2-yl]-2-fluorophenyl]prop-2-enamide?
N-[4-[4-amino-3-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-oxo-6H-pyrazolo[3,4-d]pyridazin-2-yl]-2-fluorophenyl]prop-2-enamide has a molecular weight of 527.52 g/mol, XLogP of 4.13, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-3-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-oxo-6H-pyrazolo[3,4-d]pyridazin-2-yl]-2-fluorophenyl]prop-2-enamide is sourced from PubChem (CID 171617543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).