5-bromo-N-[2-[[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]furan-2-carboxamide

C17H17BrN6O2 — CID 42111727

IUPAC5-bromo-N-[2-[[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]furan-2-carboxamide
SMILESCc1cccc(Nc2ccc(NCCNC(=O)c3ccc(Br)o3)nn2)n1
InChIInChI=1S/C17H17BrN6O2/c1-11-3-2-4-15(21-11)22-16-8-7-14(23-24-16)19-9-10-20-17(25)12-5-6-13(18)26-12/h2-8H,9-10H2,1H3,(H,19,23)(H,20,25)(H,21,22,24)
InChIKeyFODNVLCTCHBSMQ-UHFFFAOYSA-N
MW417.27 g/mol
LogP3.12
Rot. Bonds7

About 5-bromo-N-[2-[[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]furan-2-carboxamide

5-bromo-N-[2-[[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]furan-2-carboxamide (PubChem CID 42111727) has the molecular formula C17H17BrN6O2 and a molecular weight of 417.27 g/mol. Its IUPAC name is 5-bromo-N-[2-[[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[2-[[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]furan-2-carboxamide
PubChem CID42111727
Molecular FormulaC17H17BrN6O2
Molecular Weight417.27 g/mol
Exact Mass416.06
IUPAC Name5-bromo-N-[2-[[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]furan-2-carboxamide
SMILESCc1cccc(Nc2ccc(NCCNC(=O)c3ccc(Br)o3)nn2)n1
InChIInChI=1S/C17H17BrN6O2/c1-11-3-2-4-15(21-11)22-16-8-7-14(23-24-16)19-9-10-20-17(25)12-5-6-13(18)26-12/h2-8H,9-10H2,1H3,(H,19,23)(H,20,25)(H,21,22,24)
InChIKeyFODNVLCTCHBSMQ-UHFFFAOYSA-N
XLogP3.12
TPSA104.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.27
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-[[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[2-[[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]furan-2-carboxamide (CID 42111727) is 5-bromo-N-[2-[[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[2-[[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[2-[[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]furan-2-carboxamide is Cc1cccc(Nc2ccc(NCCNC(=O)c3ccc(Br)o3)nn2)n1.
What is the InChIKey of 5-bromo-N-[2-[[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]furan-2-carboxamide?
The InChIKey is FODNVLCTCHBSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN6O2/c1-11-3-2-4-15(21-11)22-16-8-7-14(23-24-16)19-9-10-20-17(25)12-5-6-13(18)26-12/h2-8H,9-10H2,1H3,(H,19,23)(H,20,25)(H,21,22,24).
What are the key properties of 5-bromo-N-[2-[[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]furan-2-carboxamide?
5-bromo-N-[2-[[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]furan-2-carboxamide has a molecular weight of 417.27 g/mol, XLogP of 3.12, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-[[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]furan-2-carboxamide is sourced from PubChem (CID 42111727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).