6-[6-[cyclopropyl-(2-fluoro-8-azabicyclo[3.2.1]octan-3-yl)amino]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one

C23H25FN6O2 — CID 166586674

IUPAC6-[6-[cyclopropyl-(2-fluoro-8-azabicyclo[3.2.1]octan-3-yl)amino]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one
SMILESCn1cnc2cc(O)c(-c3ccc(N(C4CC4)C4CC5CCC(N5)C4F)nn3)cc2c1=O
InChIInChI=1S/C23H25FN6O2/c1-29-11-25-18-10-20(31)14(9-15(18)23(29)32)16-6-7-21(28-27-16)30(13-3-4-13)19-8-12-2-5-17(26-12)22(19)24/h6-7,9-13,17,19,22,26,31H,2-5,8H2,1H3
InChIKeyMMZPYTFJYRSXSW-UHFFFAOYSA-N
MW436.49 g/mol
LogP2.30
Rot. Bonds4

About 6-[6-[cyclopropyl-(2-fluoro-8-azabicyclo[3.2.1]octan-3-yl)amino]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one

6-[6-[cyclopropyl-(2-fluoro-8-azabicyclo[3.2.1]octan-3-yl)amino]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one (PubChem CID 166586674) has the molecular formula C23H25FN6O2 and a molecular weight of 436.49 g/mol. Its IUPAC name is 6-[6-[cyclopropyl-(2-fluoro-8-azabicyclo[3.2.1]octan-3-yl)amino]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one.

Molecular Properties

Compound Name6-[6-[cyclopropyl-(2-fluoro-8-azabicyclo[3.2.1]octan-3-yl)amino]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one
PubChem CID166586674
Molecular FormulaC23H25FN6O2
Molecular Weight436.49 g/mol
Exact Mass436.20
IUPAC Name6-[6-[cyclopropyl-(2-fluoro-8-azabicyclo[3.2.1]octan-3-yl)amino]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one
SMILESCn1cnc2cc(O)c(-c3ccc(N(C4CC4)C4CC5CCC(N5)C4F)nn3)cc2c1=O
InChIInChI=1S/C23H25FN6O2/c1-29-11-25-18-10-20(31)14(9-15(18)23(29)32)16-6-7-21(28-27-16)30(13-3-4-13)19-8-12-2-5-17(26-12)22(19)24/h6-7,9-13,17,19,22,26,31H,2-5,8H2,1H3
InChIKeyMMZPYTFJYRSXSW-UHFFFAOYSA-N
XLogP2.30
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[cyclopropyl-(2-fluoro-8-azabicyclo[3.2.1]octan-3-yl)amino]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one?
The IUPAC name of 6-[6-[cyclopropyl-(2-fluoro-8-azabicyclo[3.2.1]octan-3-yl)amino]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one (CID 166586674) is 6-[6-[cyclopropyl-(2-fluoro-8-azabicyclo[3.2.1]octan-3-yl)amino]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one.
What is the SMILES notation for 6-[6-[cyclopropyl-(2-fluoro-8-azabicyclo[3.2.1]octan-3-yl)amino]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one?
The canonical SMILES for 6-[6-[cyclopropyl-(2-fluoro-8-azabicyclo[3.2.1]octan-3-yl)amino]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one is Cn1cnc2cc(O)c(-c3ccc(N(C4CC4)C4CC5CCC(N5)C4F)nn3)cc2c1=O.
What is the InChIKey of 6-[6-[cyclopropyl-(2-fluoro-8-azabicyclo[3.2.1]octan-3-yl)amino]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one?
The InChIKey is MMZPYTFJYRSXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O2/c1-29-11-25-18-10-20(31)14(9-15(18)23(29)32)16-6-7-21(28-27-16)30(13-3-4-13)19-8-12-2-5-17(26-12)22(19)24/h6-7,9-13,17,19,22,26,31H,2-5,8H2,1H3.
What are the key properties of 6-[6-[cyclopropyl-(2-fluoro-8-azabicyclo[3.2.1]octan-3-yl)amino]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one?
6-[6-[cyclopropyl-(2-fluoro-8-azabicyclo[3.2.1]octan-3-yl)amino]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one has a molecular weight of 436.49 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[cyclopropyl-(2-fluoro-8-azabicyclo[3.2.1]octan-3-yl)amino]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one is sourced from PubChem (CID 166586674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).