6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methyl-4-[(5-methyl-1,3-thiazol-2-yl)methylamino]pyridazin-3-one

C20H23N5O3S — CID 90454529

IUPAC6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methyl-4-[(5-methyl-1,3-thiazol-2-yl)methylamino]pyridazin-3-one
SMILESCOc1ccc([C@H]2C[C@@H]2COc2cc(NCc3ncc(C)s3)c(=O)n(C)n2)nc1
InChIInChI=1S/C20H23N5O3S/c1-12-8-23-19(29-12)10-22-17-7-18(24-25(2)20(17)26)28-11-13-6-15(13)16-5-4-14(27-3)9-21-16/h4-5,7-9,13,15,22H,6,10-11H2,1-3H3/t13-,15+/m1/s1
InChIKeyDEHBQYRZYPVUBE-HIFRSBDPSA-N
MW413.50 g/mol
LogP2.74
Rot. Bonds8

About 6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methyl-4-[(5-methyl-1,3-thiazol-2-yl)methylamino]pyridazin-3-one

6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methyl-4-[(5-methyl-1,3-thiazol-2-yl)methylamino]pyridazin-3-one (PubChem CID 90454529) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is 6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methyl-4-[(5-methyl-1,3-thiazol-2-yl)methylamino]pyridazin-3-one.

Molecular Properties

Compound Name6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methyl-4-[(5-methyl-1,3-thiazol-2-yl)methylamino]pyridazin-3-one
PubChem CID90454529
Molecular FormulaC20H23N5O3S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC Name6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methyl-4-[(5-methyl-1,3-thiazol-2-yl)methylamino]pyridazin-3-one
SMILESCOc1ccc([C@H]2C[C@@H]2COc2cc(NCc3ncc(C)s3)c(=O)n(C)n2)nc1
InChIInChI=1S/C20H23N5O3S/c1-12-8-23-19(29-12)10-22-17-7-18(24-25(2)20(17)26)28-11-13-6-15(13)16-5-4-14(27-3)9-21-16/h4-5,7-9,13,15,22H,6,10-11H2,1-3H3/t13-,15+/m1/s1
InChIKeyDEHBQYRZYPVUBE-HIFRSBDPSA-N
XLogP2.74
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methyl-4-[(5-methyl-1,3-thiazol-2-yl)methylamino]pyridazin-3-one?
The IUPAC name of 6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methyl-4-[(5-methyl-1,3-thiazol-2-yl)methylamino]pyridazin-3-one (CID 90454529) is 6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methyl-4-[(5-methyl-1,3-thiazol-2-yl)methylamino]pyridazin-3-one.
What is the SMILES notation for 6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methyl-4-[(5-methyl-1,3-thiazol-2-yl)methylamino]pyridazin-3-one?
The canonical SMILES for 6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methyl-4-[(5-methyl-1,3-thiazol-2-yl)methylamino]pyridazin-3-one is COc1ccc([C@H]2C[C@@H]2COc2cc(NCc3ncc(C)s3)c(=O)n(C)n2)nc1.
What is the InChIKey of 6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methyl-4-[(5-methyl-1,3-thiazol-2-yl)methylamino]pyridazin-3-one?
The InChIKey is DEHBQYRZYPVUBE-HIFRSBDPSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-12-8-23-19(29-12)10-22-17-7-18(24-25(2)20(17)26)28-11-13-6-15(13)16-5-4-14(27-3)9-21-16/h4-5,7-9,13,15,22H,6,10-11H2,1-3H3/t13-,15+/m1/s1.
What are the key properties of 6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methyl-4-[(5-methyl-1,3-thiazol-2-yl)methylamino]pyridazin-3-one?
6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methyl-4-[(5-methyl-1,3-thiazol-2-yl)methylamino]pyridazin-3-one has a molecular weight of 413.50 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methyl-4-[(5-methyl-1,3-thiazol-2-yl)methylamino]pyridazin-3-one is sourced from PubChem (CID 90454529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).