1-[4-[2-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]-4-pyridinyl]-6-methylmorpholin-2-yl]-N-methylsulfanylmethanamine

C19H24F2N6OS — CID 153331272

IUPAC1-[4-[2-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]-4-pyridinyl]-6-methylmorpholin-2-yl]-N-methylsulfanylmethanamine
SMILES[H]/N=C(/C=C\c1ncc(-c2cc(N3CC(C)OC(CNSC)C3)ccn2)[nH]1)C(F)F
InChIInChI=1S/C19H24F2N6OS/c1-12-10-27(11-14(28-12)8-25-29-2)13-5-6-23-16(7-13)17-9-24-18(26-17)4-3-15(22)19(20)21/h3-7,9,12,14,19,22,25H,8,10-11H2,1-2H3,(H,24,26)/b4-3-,22-15-
InChIKeyDRKBDEQPDIDZOF-LDSQONOESA-N
MW422.51 g/mol
LogP3.23
Rot. Bonds8

About 1-[4-[2-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]-4-pyridinyl]-6-methylmorpholin-2-yl]-N-methylsulfanylmethanamine

1-[4-[2-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]-4-pyridinyl]-6-methylmorpholin-2-yl]-N-methylsulfanylmethanamine (PubChem CID 153331272) has the molecular formula C19H24F2N6OS and a molecular weight of 422.51 g/mol. Its IUPAC name is 1-[4-[2-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]-4-pyridinyl]-6-methylmorpholin-2-yl]-N-methylsulfanylmethanamine.

Molecular Properties

Compound Name1-[4-[2-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]-4-pyridinyl]-6-methylmorpholin-2-yl]-N-methylsulfanylmethanamine
PubChem CID153331272
Molecular FormulaC19H24F2N6OS
Molecular Weight422.51 g/mol
Exact Mass422.17
IUPAC Name1-[4-[2-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]-4-pyridinyl]-6-methylmorpholin-2-yl]-N-methylsulfanylmethanamine
SMILES[H]/N=C(/C=C\c1ncc(-c2cc(N3CC(C)OC(CNSC)C3)ccn2)[nH]1)C(F)F
InChIInChI=1S/C19H24F2N6OS/c1-12-10-27(11-14(28-12)8-25-29-2)13-5-6-23-16(7-13)17-9-24-18(26-17)4-3-15(22)19(20)21/h3-7,9,12,14,19,22,25H,8,10-11H2,1-2H3,(H,24,26)/b4-3-,22-15-
InChIKeyDRKBDEQPDIDZOF-LDSQONOESA-N
XLogP3.23
TPSA89.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[4-[2-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]-4-pyridinyl]-6-methylmorpholin-2-yl]-N-methylsulfanylmethanamine with MolForge

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Related Compounds

2-[4-(Morpholino)anilino]-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)-5-fluoropyrimidine
CID 11315446
2-[4-(Morpholino)anilino]-4-(1-isopropyl-2-methyl-1h-imidazol-5-yl)pyrimidine
CID 44578651
4-N-(2-ethoxyethyl)-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 118335006
(3R)-4-(pyridin-2-ylmethyl)-3-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]morpholine
CID 56775880
2-(morpholin-4-ylmethyl)-N-[5-(trifluoromethyl)-2-pyridinyl]-3H-imidazo[4,5-c]pyridin-6-amine
CID 145973110
4-N-[2-(1H-imidazol-5-yl)ethyl]-2-N-[3-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine
CID 166634880
5-[3-(4-Fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-N-[2-(propan-2-yloxy)ethyl]pyrimidin-2-amine
CID 86269614
US11352340, Example 99
CID 129315426
2-(5-methyl-1H-imidazol-4-yl)-N-(2-morpholin-4-ylethyl)imidazo[1,2-a]pyridin-3-amine
CID 154620317
US11427567, Example 112
CID 156066111
US11427567, Example 353
CID 156066196
4-[2-(3,4-difluorophenyl)-1H-imidazo[4,5-c]pyridin-4-yl]morpholine
CID 132462840

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]-4-pyridinyl]-6-methylmorpholin-2-yl]-N-methylsulfanylmethanamine?
The IUPAC name of 1-[4-[2-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]-4-pyridinyl]-6-methylmorpholin-2-yl]-N-methylsulfanylmethanamine (CID 153331272) is 1-[4-[2-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]-4-pyridinyl]-6-methylmorpholin-2-yl]-N-methylsulfanylmethanamine.
What is the SMILES notation for 1-[4-[2-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]-4-pyridinyl]-6-methylmorpholin-2-yl]-N-methylsulfanylmethanamine?
The canonical SMILES for 1-[4-[2-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]-4-pyridinyl]-6-methylmorpholin-2-yl]-N-methylsulfanylmethanamine is [H]/N=C(/C=C\c1ncc(-c2cc(N3CC(C)OC(CNSC)C3)ccn2)[nH]1)C(F)F.
What is the InChIKey of 1-[4-[2-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]-4-pyridinyl]-6-methylmorpholin-2-yl]-N-methylsulfanylmethanamine?
The InChIKey is DRKBDEQPDIDZOF-LDSQONOESA-N. The full InChI is InChI=1S/C19H24F2N6OS/c1-12-10-27(11-14(28-12)8-25-29-2)13-5-6-23-16(7-13)17-9-24-18(26-17)4-3-15(22)19(20)21/h3-7,9,12,14,19,22,25H,8,10-11H2,1-2H3,(H,24,26)/b4-3-,22-15-.
What are the key properties of 1-[4-[2-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]-4-pyridinyl]-6-methylmorpholin-2-yl]-N-methylsulfanylmethanamine?
1-[4-[2-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]-4-pyridinyl]-6-methylmorpholin-2-yl]-N-methylsulfanylmethanamine has a molecular weight of 422.51 g/mol, XLogP of 3.23, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]-4-pyridinyl]-6-methylmorpholin-2-yl]-N-methylsulfanylmethanamine is sourced from PubChem (CID 153331272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).