2-methyl-1-[4-[6-[N-methyl-C-(2-methyl-3-pyridinyl)carbonimidoyl]-5-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]propan-1-amine

C22H28F3N5O — CID 91353420

IUPAC2-methyl-1-[4-[6-[N-methyl-C-(2-methyl-3-pyridinyl)carbonimidoyl]-5-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]propan-1-amine
SMILESC/N=C(\c1cccnc1C)c1nc(N2CCOC(C(N)C(C)C)C2)ccc1C(F)(F)F
InChIInChI=1S/C22H28F3N5O/c1-13(2)19(26)17-12-30(10-11-31-17)18-8-7-16(22(23,24)25)21(29-18)20(27-4)15-6-5-9-28-14(15)3/h5-9,13,17,19H,10-12,26H2,1-4H3/b27-20+
InChIKeyKSCVVSMHSLFIAG-NHFJDJAPSA-N
MW435.49 g/mol
LogP3.46
Rot. Bonds5

About 2-methyl-1-[4-[6-[N-methyl-C-(2-methyl-3-pyridinyl)carbonimidoyl]-5-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]propan-1-amine

2-methyl-1-[4-[6-[N-methyl-C-(2-methyl-3-pyridinyl)carbonimidoyl]-5-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]propan-1-amine (PubChem CID 91353420) has the molecular formula C22H28F3N5O and a molecular weight of 435.49 g/mol. Its IUPAC name is 2-methyl-1-[4-[6-[N-methyl-C-(2-methyl-3-pyridinyl)carbonimidoyl]-5-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-1-[4-[6-[N-methyl-C-(2-methyl-3-pyridinyl)carbonimidoyl]-5-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]propan-1-amine
PubChem CID91353420
Molecular FormulaC22H28F3N5O
Molecular Weight435.49 g/mol
Exact Mass435.22
IUPAC Name2-methyl-1-[4-[6-[N-methyl-C-(2-methyl-3-pyridinyl)carbonimidoyl]-5-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]propan-1-amine
SMILESC/N=C(\c1cccnc1C)c1nc(N2CCOC(C(N)C(C)C)C2)ccc1C(F)(F)F
InChIInChI=1S/C22H28F3N5O/c1-13(2)19(26)17-12-30(10-11-31-17)18-8-7-16(22(23,24)25)21(29-18)20(27-4)15-6-5-9-28-14(15)3/h5-9,13,17,19H,10-12,26H2,1-4H3/b27-20+
InChIKeyKSCVVSMHSLFIAG-NHFJDJAPSA-N
XLogP3.46
TPSA76.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[6-[3-(1-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen
CID 159182501
[6-(3-cyclopropylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen
CID 159617044
(2-amino-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen
CID 161397351
N'-hydroxy-4-[3-(trifluoromethyl)-2-pyridinyl]morpholine-2-carboximidamide
CID 79681250
1-[4-(3-fluoro-2-pyridinyl)morpholin-2-yl]ethanamine
CID 115315766
1-[4-(5,6-dimethylpyrazin-2-yl)morpholin-2-yl]ethanamine
CID 114476599
1-(4-pyrimidin-2-ylmorpholin-2-yl)ethanamine
CID 115315809
2-methyl-6-[2-(trifluoromethyl)morpholin-4-yl]pyridine-3-carboxamide
CID 154209947
1-[4-(6-methylpyridazin-3-yl)morpholin-2-yl]ethanamine
CID 115315932
3-amino-N-[3-[(1S,5R)-7-azatricyclo[3.3.1.03,9]nonan-7-yl]-2-pyridinyl]-6-[6-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide
CID 118900356
(2-amino-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone;molecular hydrogen
CID 162186474
[6-[[(2R)-2-(aminomethyl)-2-phenylbutyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;[6-[[(2S)-2-(aminomethyl)-2-phenylbutyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;(2-amino-3-pyridinyl)-[6-[3-(1-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen
CID 159444107

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[6-[N-methyl-C-(2-methyl-3-pyridinyl)carbonimidoyl]-5-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]propan-1-amine?
The IUPAC name of 2-methyl-1-[4-[6-[N-methyl-C-(2-methyl-3-pyridinyl)carbonimidoyl]-5-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]propan-1-amine (CID 91353420) is 2-methyl-1-[4-[6-[N-methyl-C-(2-methyl-3-pyridinyl)carbonimidoyl]-5-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]propan-1-amine.
What is the SMILES notation for 2-methyl-1-[4-[6-[N-methyl-C-(2-methyl-3-pyridinyl)carbonimidoyl]-5-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]propan-1-amine?
The canonical SMILES for 2-methyl-1-[4-[6-[N-methyl-C-(2-methyl-3-pyridinyl)carbonimidoyl]-5-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]propan-1-amine is C/N=C(\c1cccnc1C)c1nc(N2CCOC(C(N)C(C)C)C2)ccc1C(F)(F)F.
What is the InChIKey of 2-methyl-1-[4-[6-[N-methyl-C-(2-methyl-3-pyridinyl)carbonimidoyl]-5-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]propan-1-amine?
The InChIKey is KSCVVSMHSLFIAG-NHFJDJAPSA-N. The full InChI is InChI=1S/C22H28F3N5O/c1-13(2)19(26)17-12-30(10-11-31-17)18-8-7-16(22(23,24)25)21(29-18)20(27-4)15-6-5-9-28-14(15)3/h5-9,13,17,19H,10-12,26H2,1-4H3/b27-20+.
What are the key properties of 2-methyl-1-[4-[6-[N-methyl-C-(2-methyl-3-pyridinyl)carbonimidoyl]-5-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]propan-1-amine?
2-methyl-1-[4-[6-[N-methyl-C-(2-methyl-3-pyridinyl)carbonimidoyl]-5-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]propan-1-amine has a molecular weight of 435.49 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[6-[N-methyl-C-(2-methyl-3-pyridinyl)carbonimidoyl]-5-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]propan-1-amine is sourced from PubChem (CID 91353420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).