6-[6-[cyclopropyl-[(1S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one

C24H27FN6O2 — CID 166586478

IUPAC6-[6-[cyclopropyl-[(1S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one
SMILESCn1cnc2cc(O)c(-c3ccc(N(C4CC4)C4C[C@H]5CCC[C@H](N5)C4F)nn3)cc2c1=O
InChIInChI=1S/C24H27FN6O2/c1-30-12-26-19-11-21(32)15(10-16(19)24(30)33)17-7-8-22(29-28-17)31(14-5-6-14)20-9-13-3-2-4-18(27-13)23(20)25/h7-8,10-14,18,20,23,27,32H,2-6,9H2,1H3/t13-,18+,20?,23?/m1/s1
InChIKeyJTFJTIRMKWIVFL-SDWJISNKSA-N
MW450.52 g/mol
LogP2.69
Rot. Bonds4

About 6-[6-[cyclopropyl-[(1S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one

6-[6-[cyclopropyl-[(1S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one (PubChem CID 166586478) has the molecular formula C24H27FN6O2 and a molecular weight of 450.52 g/mol. Its IUPAC name is 6-[6-[cyclopropyl-[(1S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one.

Molecular Properties

Compound Name6-[6-[cyclopropyl-[(1S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one
PubChem CID166586478
Molecular FormulaC24H27FN6O2
Molecular Weight450.52 g/mol
Exact Mass450.22
IUPAC Name6-[6-[cyclopropyl-[(1S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one
SMILESCn1cnc2cc(O)c(-c3ccc(N(C4CC4)C4C[C@H]5CCC[C@H](N5)C4F)nn3)cc2c1=O
InChIInChI=1S/C24H27FN6O2/c1-30-12-26-19-11-21(32)15(10-16(19)24(30)33)17-7-8-22(29-28-17)31(14-5-6-14)20-9-13-3-2-4-18(27-13)23(20)25/h7-8,10-14,18,20,23,27,32H,2-6,9H2,1H3/t13-,18+,20?,23?/m1/s1
InChIKeyJTFJTIRMKWIVFL-SDWJISNKSA-N
XLogP2.69
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[6-[cyclopropyl-[(1S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[cyclopropyl-[(1S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one?
The IUPAC name of 6-[6-[cyclopropyl-[(1S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one (CID 166586478) is 6-[6-[cyclopropyl-[(1S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one.
What is the SMILES notation for 6-[6-[cyclopropyl-[(1S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one?
The canonical SMILES for 6-[6-[cyclopropyl-[(1S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one is Cn1cnc2cc(O)c(-c3ccc(N(C4CC4)C4C[C@H]5CCC[C@H](N5)C4F)nn3)cc2c1=O.
What is the InChIKey of 6-[6-[cyclopropyl-[(1S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one?
The InChIKey is JTFJTIRMKWIVFL-SDWJISNKSA-N. The full InChI is InChI=1S/C24H27FN6O2/c1-30-12-26-19-11-21(32)15(10-16(19)24(30)33)17-7-8-22(29-28-17)31(14-5-6-14)20-9-13-3-2-4-18(27-13)23(20)25/h7-8,10-14,18,20,23,27,32H,2-6,9H2,1H3/t13-,18+,20?,23?/m1/s1.
What are the key properties of 6-[6-[cyclopropyl-[(1S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one?
6-[6-[cyclopropyl-[(1S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one has a molecular weight of 450.52 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[cyclopropyl-[(1S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one is sourced from PubChem (CID 166586478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).