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7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[4-amino-6-(difluoromethyl)-2-pyridinyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine

C23H28F2N8O — CID 156527108

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[4-amino-6-(difluoromethyl)-2-pyridinyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine
SMILESCc1nnc(N[C@H](C)c2cc(N)cc(C(F)F)n2)c2cc(N3CCN4CCOC[C@@H]4C3)ncc12
InChIInChI=1S/C23H28F2N8O/c1-13-18-10-27-21(33-4-3-32-5-6-34-12-16(32)11-33)9-17(18)23(31-30-13)28-14(2)19-7-15(26)8-20(29-19)22(24)25/h7-10,14,16,22H,3-6,11-12H2,1-2H3,(H2,26,29)(H,28,31)/t14-,16+/m1/s1
InChIKeyMGASZNMPTAIEMX-ZBFHGGJFSA-N
MW470.53 g/mol
LogP2.94
Rot. Bonds5

About 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[4-amino-6-(difluoromethyl)-2-pyridinyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine

7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[4-amino-6-(difluoromethyl)-2-pyridinyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine (PubChem CID 156527108) has the molecular formula C23H28F2N8O and a molecular weight of 470.53 g/mol. Its IUPAC name is 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[4-amino-6-(difluoromethyl)-2-pyridinyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine.

Molecular Properties

Compound Name7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[4-amino-6-(difluoromethyl)-2-pyridinyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine
PubChem CID156527108
Molecular FormulaC23H28F2N8O
Molecular Weight470.53 g/mol
Exact Mass470.24
IUPAC Name7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[4-amino-6-(difluoromethyl)-2-pyridinyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine
SMILESCc1nnc(N[C@H](C)c2cc(N)cc(C(F)F)n2)c2cc(N3CCN4CCOC[C@@H]4C3)ncc12
InChIInChI=1S/C23H28F2N8O/c1-13-18-10-27-21(33-4-3-32-5-6-34-12-16(32)11-33)9-17(18)23(31-30-13)28-14(2)19-7-15(26)8-20(29-19)22(24)25/h7-10,14,16,22H,3-6,11-12H2,1-2H3,(H2,26,29)(H,28,31)/t14-,16+/m1/s1
InChIKeyMGASZNMPTAIEMX-ZBFHGGJFSA-N
XLogP2.94
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[4-amino-6-(difluoromethyl)-2-pyridinyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[4-amino-6-(difluoromethyl)-2-pyridinyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine?
The IUPAC name of 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[4-amino-6-(difluoromethyl)-2-pyridinyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine (CID 156527108) is 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[4-amino-6-(difluoromethyl)-2-pyridinyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine.
What is the SMILES notation for 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[4-amino-6-(difluoromethyl)-2-pyridinyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine?
The canonical SMILES for 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[4-amino-6-(difluoromethyl)-2-pyridinyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine is Cc1nnc(N[C@H](C)c2cc(N)cc(C(F)F)n2)c2cc(N3CCN4CCOC[C@@H]4C3)ncc12.
What is the InChIKey of 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[4-amino-6-(difluoromethyl)-2-pyridinyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine?
The InChIKey is MGASZNMPTAIEMX-ZBFHGGJFSA-N. The full InChI is InChI=1S/C23H28F2N8O/c1-13-18-10-27-21(33-4-3-32-5-6-34-12-16(32)11-33)9-17(18)23(31-30-13)28-14(2)19-7-15(26)8-20(29-19)22(24)25/h7-10,14,16,22H,3-6,11-12H2,1-2H3,(H2,26,29)(H,28,31)/t14-,16+/m1/s1.
What are the key properties of 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[4-amino-6-(difluoromethyl)-2-pyridinyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine?
7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[4-amino-6-(difluoromethyl)-2-pyridinyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine has a molecular weight of 470.53 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[4-amino-6-(difluoromethyl)-2-pyridinyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine is sourced from PubChem (CID 156527108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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