3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-chloro-3-fluorophenyl)ethyl]-8-methylpyrido[2,3-d]pyridazin-5-amine

C23H26ClFN6O — CID 170111209

IUPAC3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-chloro-3-fluorophenyl)ethyl]-8-methylpyrido[2,3-d]pyridazin-5-amine
SMILESCc1nnc(N[C@H](C)c2cccc(F)c2Cl)c2cc(N3CCN4CCOC[C@@H]4C3)cnc12
InChIInChI=1S/C23H26ClFN6O/c1-14(18-4-3-5-20(25)21(18)24)27-23-19-10-16(11-26-22(19)15(2)28-29-23)31-7-6-30-8-9-32-13-17(30)12-31/h3-5,10-11,14,17H,6-9,12-13H2,1-2H3,(H,27,29)/t14-,17+/m1/s1
InChIKeyMSALYCODBZJCGG-PBHICJAKSA-N
MW456.95 g/mol
LogP3.82
Rot. Bonds4

About 3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-chloro-3-fluorophenyl)ethyl]-8-methylpyrido[2,3-d]pyridazin-5-amine

3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-chloro-3-fluorophenyl)ethyl]-8-methylpyrido[2,3-d]pyridazin-5-amine (PubChem CID 170111209) has the molecular formula C23H26ClFN6O and a molecular weight of 456.95 g/mol. Its IUPAC name is 3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-chloro-3-fluorophenyl)ethyl]-8-methylpyrido[2,3-d]pyridazin-5-amine.

Molecular Properties

Compound Name3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-chloro-3-fluorophenyl)ethyl]-8-methylpyrido[2,3-d]pyridazin-5-amine
PubChem CID170111209
Molecular FormulaC23H26ClFN6O
Molecular Weight456.95 g/mol
Exact Mass456.18
IUPAC Name3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-chloro-3-fluorophenyl)ethyl]-8-methylpyrido[2,3-d]pyridazin-5-amine
SMILESCc1nnc(N[C@H](C)c2cccc(F)c2Cl)c2cc(N3CCN4CCOC[C@@H]4C3)cnc12
InChIInChI=1S/C23H26ClFN6O/c1-14(18-4-3-5-20(25)21(18)24)27-23-19-10-16(11-26-22(19)15(2)28-29-23)31-7-6-30-8-9-32-13-17(30)12-31/h3-5,10-11,14,17H,6-9,12-13H2,1-2H3,(H,27,29)/t14-,17+/m1/s1
InChIKeyMSALYCODBZJCGG-PBHICJAKSA-N
XLogP3.82
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.95
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-chloro-3-fluorophenyl)ethyl]-8-methylpyrido[2,3-d]pyridazin-5-amine with MolForge

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Related Compounds

(8aR)-2-[5-[[(1R)-1-(2-chloro-3-fluorophenyl)ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 170111797
1-[5-[[(1R)-1-(2-chloro-3-fluorophenyl)ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]piperidin-4-ol
CID 170111430
7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2,3-difluorophenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine
CID 159216239
3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2,8-dimethylpyrido[2,3-d]pyridazin-5-amine
CID 170114735
N-[(1R)-1-(2,3-difluorophenyl)ethyl]-8-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[2,3-d]pyridazin-5-amine
CID 168954188
6-[[3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]pyrido[2,3-d]pyridazin-8-yl]methyl]-3-[(1R)-1-[[3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-8-methylpyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-2-methoxybenzonitrile
CID 170111206
(3S)-1-[5-[[(1R)-1-(2,3-difluorophenyl)ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]pyrrolidin-3-ol
CID 170112055
3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methoxy-8-methylpyrido[2,3-d]pyridazin-5-amine
CID 170113736
[4-[5-[[(1R)-1-(2,3-difluorophenyl)ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]piperazin-1-yl]-(oxetan-3-yl)methanone
CID 170112786
7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine
CID 156527074
N-[(1R)-1-(2,3-difluorophenyl)ethyl]-3-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-amine
CID 170111923
1-[5-[[(1R)-1-(3-fluoro-2-methylphenyl)ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]piperidin-4-ol
CID 170111438

Frequently Asked Questions

What is the IUPAC name of 3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-chloro-3-fluorophenyl)ethyl]-8-methylpyrido[2,3-d]pyridazin-5-amine?
The IUPAC name of 3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-chloro-3-fluorophenyl)ethyl]-8-methylpyrido[2,3-d]pyridazin-5-amine (CID 170111209) is 3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-chloro-3-fluorophenyl)ethyl]-8-methylpyrido[2,3-d]pyridazin-5-amine.
What is the SMILES notation for 3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-chloro-3-fluorophenyl)ethyl]-8-methylpyrido[2,3-d]pyridazin-5-amine?
The canonical SMILES for 3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-chloro-3-fluorophenyl)ethyl]-8-methylpyrido[2,3-d]pyridazin-5-amine is Cc1nnc(N[C@H](C)c2cccc(F)c2Cl)c2cc(N3CCN4CCOC[C@@H]4C3)cnc12.
What is the InChIKey of 3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-chloro-3-fluorophenyl)ethyl]-8-methylpyrido[2,3-d]pyridazin-5-amine?
The InChIKey is MSALYCODBZJCGG-PBHICJAKSA-N. The full InChI is InChI=1S/C23H26ClFN6O/c1-14(18-4-3-5-20(25)21(18)24)27-23-19-10-16(11-26-22(19)15(2)28-29-23)31-7-6-30-8-9-32-13-17(30)12-31/h3-5,10-11,14,17H,6-9,12-13H2,1-2H3,(H,27,29)/t14-,17+/m1/s1.
What are the key properties of 3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-chloro-3-fluorophenyl)ethyl]-8-methylpyrido[2,3-d]pyridazin-5-amine?
3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-chloro-3-fluorophenyl)ethyl]-8-methylpyrido[2,3-d]pyridazin-5-amine has a molecular weight of 456.95 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-chloro-3-fluorophenyl)ethyl]-8-methylpyrido[2,3-d]pyridazin-5-amine is sourced from PubChem (CID 170111209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).