N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine

C21H23F3N6O — CID 176710261

IUPACN-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine
SMILESCc1nnc(NC(C)c2cc(N)cc(C(F)(F)F)c2)c2cc(N3CCOCC3)ncc12
InChIInChI=1S/C21H23F3N6O/c1-12(14-7-15(21(22,23)24)9-16(25)8-14)27-20-17-10-19(30-3-5-31-6-4-30)26-11-18(17)13(2)28-29-20/h7-12H,3-6,25H2,1-2H3,(H,27,29)
InChIKeyOJSIUVKRCZORAQ-UHFFFAOYSA-N
MW432.45 g/mol
LogP3.94
Rot. Bonds4

About N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine

N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine (PubChem CID 176710261) has the molecular formula C21H23F3N6O and a molecular weight of 432.45 g/mol. Its IUPAC name is N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine.

Molecular Properties

Compound NameN-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine
PubChem CID176710261
Molecular FormulaC21H23F3N6O
Molecular Weight432.45 g/mol
Exact Mass432.19
IUPAC NameN-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine
SMILESCc1nnc(NC(C)c2cc(N)cc(C(F)(F)F)c2)c2cc(N3CCOCC3)ncc12
InChIInChI=1S/C21H23F3N6O/c1-12(14-7-15(21(22,23)24)9-16(25)8-14)27-20-17-10-19(30-3-5-31-6-4-30)26-11-18(17)13(2)28-29-20/h7-12H,3-6,25H2,1-2H3,(H,27,29)
InChIKeyOJSIUVKRCZORAQ-UHFFFAOYSA-N
XLogP3.94
TPSA89.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine
CID 158039526
N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(azetidin-1-yl)-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-amine
CID 176726156
4-N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(4-fluoropiperidin-1-yl)-2-N-methylpyrido[3,4-d]pyrimidine-2,4-diamine
CID 176726100
N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(4-methylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-amine
CID 176726175
4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-morpholin-4-yl-2H-phthalazin-1-one
CID 172782325
N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methylpyrido[3,4-d]pyridazin-1-amine
CID 156527357
4-N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-methyl-6-morpholin-4-ylquinazoline-2,4-diamine
CID 176726195
N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-morpholin-4-yl-1,8-naphthyridin-4-amine
CID 176726194
N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(4-cyclopropylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine
CID 176726101
2-amino-N-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]acetamide;hydrochloride
CID 175865743
4-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-(methylamino)pyrido[3,4-d]pyrimidin-6-yl]morpholin-3-one;N-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]-3-(methylamino)propanamide
CID 170171269
N-[(3S)-1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetamide
CID 163365469

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine?
The IUPAC name of N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine (CID 176710261) is N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine.
What is the SMILES notation for N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine?
The canonical SMILES for N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine is Cc1nnc(NC(C)c2cc(N)cc(C(F)(F)F)c2)c2cc(N3CCOCC3)ncc12.
What is the InChIKey of N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine?
The InChIKey is OJSIUVKRCZORAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O/c1-12(14-7-15(21(22,23)24)9-16(25)8-14)27-20-17-10-19(30-3-5-31-6-4-30)26-11-18(17)13(2)28-29-20/h7-12H,3-6,25H2,1-2H3,(H,27,29).
What are the key properties of N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine?
N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine has a molecular weight of 432.45 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine is sourced from PubChem (CID 176710261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).