1-[1-[[(S)-amino-(2-fluoro-3-methylphenyl)methyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-3-methylazetidin-3-ol

C20H23FN6O — CID 156526781

IUPAC1-[1-[[(S)-amino-(2-fluoro-3-methylphenyl)methyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-3-methylazetidin-3-ol
SMILESCc1cccc([C@@H](N)Nc2nnc(C)c3cnc(N4CC(C)(O)C4)cc23)c1F
InChIInChI=1S/C20H23FN6O/c1-11-5-4-6-13(17(11)21)18(22)24-19-14-7-16(27-9-20(3,28)10-27)23-8-15(14)12(2)25-26-19/h4-8,18,28H,9-10,22H2,1-3H3,(H,24,26)/t18-/m0/s1
InChIKeyCLGOUELYTDPMDN-SFHVURJKSA-N
MW382.44 g/mol
LogP2.42
Rot. Bonds4

About 1-[1-[[(S)-amino-(2-fluoro-3-methylphenyl)methyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-3-methylazetidin-3-ol

1-[1-[[(S)-amino-(2-fluoro-3-methylphenyl)methyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-3-methylazetidin-3-ol (PubChem CID 156526781) has the molecular formula C20H23FN6O and a molecular weight of 382.44 g/mol. Its IUPAC name is 1-[1-[[(S)-amino-(2-fluoro-3-methylphenyl)methyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-3-methylazetidin-3-ol.

Molecular Properties

Compound Name1-[1-[[(S)-amino-(2-fluoro-3-methylphenyl)methyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-3-methylazetidin-3-ol
PubChem CID156526781
Molecular FormulaC20H23FN6O
Molecular Weight382.44 g/mol
Exact Mass382.19
IUPAC Name1-[1-[[(S)-amino-(2-fluoro-3-methylphenyl)methyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-3-methylazetidin-3-ol
SMILESCc1cccc([C@@H](N)Nc2nnc(C)c3cnc(N4CC(C)(O)C4)cc23)c1F
InChIInChI=1S/C20H23FN6O/c1-11-5-4-6-13(17(11)21)18(22)24-19-14-7-16(27-9-20(3,28)10-27)23-8-15(14)12(2)25-26-19/h4-8,18,28H,9-10,22H2,1-3H3,(H,24,26)/t18-/m0/s1
InChIKeyCLGOUELYTDPMDN-SFHVURJKSA-N
XLogP2.42
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[(S)-amino-(2-fluoro-3-methylphenyl)methyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-3-methylazetidin-3-ol?
The IUPAC name of 1-[1-[[(S)-amino-(2-fluoro-3-methylphenyl)methyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-3-methylazetidin-3-ol (CID 156526781) is 1-[1-[[(S)-amino-(2-fluoro-3-methylphenyl)methyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-3-methylazetidin-3-ol.
What is the SMILES notation for 1-[1-[[(S)-amino-(2-fluoro-3-methylphenyl)methyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-3-methylazetidin-3-ol?
The canonical SMILES for 1-[1-[[(S)-amino-(2-fluoro-3-methylphenyl)methyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-3-methylazetidin-3-ol is Cc1cccc([C@@H](N)Nc2nnc(C)c3cnc(N4CC(C)(O)C4)cc23)c1F.
What is the InChIKey of 1-[1-[[(S)-amino-(2-fluoro-3-methylphenyl)methyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-3-methylazetidin-3-ol?
The InChIKey is CLGOUELYTDPMDN-SFHVURJKSA-N. The full InChI is InChI=1S/C20H23FN6O/c1-11-5-4-6-13(17(11)21)18(22)24-19-14-7-16(27-9-20(3,28)10-27)23-8-15(14)12(2)25-26-19/h4-8,18,28H,9-10,22H2,1-3H3,(H,24,26)/t18-/m0/s1.
What are the key properties of 1-[1-[[(S)-amino-(2-fluoro-3-methylphenyl)methyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-3-methylazetidin-3-ol?
1-[1-[[(S)-amino-(2-fluoro-3-methylphenyl)methyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-3-methylazetidin-3-ol has a molecular weight of 382.44 g/mol, XLogP of 2.42, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[(S)-amino-(2-fluoro-3-methylphenyl)methyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-3-methylazetidin-3-ol is sourced from PubChem (CID 156526781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).