N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-2-(1-methoxypropan-2-ylamino)-6-(4-methylsulfinylphenoxy)pyridine-4-carboxamide

C21H27N5O4S — CID 143853409

IUPACN-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-2-(1-methoxypropan-2-ylamino)-6-(4-methylsulfinylphenoxy)pyridine-4-carboxamide
SMILESCN/C=C\C(N)=N\C(=O)c1cc(NC(C)COC)nc(Oc2ccc(S(C)=O)cc2)c1
InChIInChI=1S/C21H27N5O4S/c1-14(13-29-3)24-19-11-15(21(27)25-18(22)9-10-23-2)12-20(26-19)30-16-5-7-17(8-6-16)31(4)28/h5-12,14,23H,13H2,1-4H3,(H,24,26)(H2,22,25,27)/b10-9-
InChIKeyFHWVXFLFVXXJQQ-KTKRTIGZSA-N
MW445.55 g/mol
LogP2.29
Rot. Bonds10

About N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-2-(1-methoxypropan-2-ylamino)-6-(4-methylsulfinylphenoxy)pyridine-4-carboxamide

N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-2-(1-methoxypropan-2-ylamino)-6-(4-methylsulfinylphenoxy)pyridine-4-carboxamide (PubChem CID 143853409) has the molecular formula C21H27N5O4S and a molecular weight of 445.55 g/mol. Its IUPAC name is N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-2-(1-methoxypropan-2-ylamino)-6-(4-methylsulfinylphenoxy)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-2-(1-methoxypropan-2-ylamino)-6-(4-methylsulfinylphenoxy)pyridine-4-carboxamide
PubChem CID143853409
Molecular FormulaC21H27N5O4S
Molecular Weight445.55 g/mol
Exact Mass445.18
IUPAC NameN-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-2-(1-methoxypropan-2-ylamino)-6-(4-methylsulfinylphenoxy)pyridine-4-carboxamide
SMILESCN/C=C\C(N)=N\C(=O)c1cc(NC(C)COC)nc(Oc2ccc(S(C)=O)cc2)c1
InChIInChI=1S/C21H27N5O4S/c1-14(13-29-3)24-19-11-15(21(27)25-18(22)9-10-23-2)12-20(26-19)30-16-5-7-17(8-6-16)31(4)28/h5-12,14,23H,13H2,1-4H3,(H,24,26)(H2,22,25,27)/b10-9-
InChIKeyFHWVXFLFVXXJQQ-KTKRTIGZSA-N
XLogP2.29
TPSA127.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-4-(1-methoxypropan-2-ylamino)-6-(4-methylsulfonylphenoxy)pyrimidine-2-carboxamide
CID 143853408
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-2-[methyl(2-methylpropyl)amino]-6-phenoxypyridine-4-carboxamide
CID 143853407
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-6-(1-methoxypropan-2-yloxy)-4-(4-methylsulfanylphenoxy)pyridine-2-carboxamide
CID 143853396
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[4-(dimethylcarbamoyl)phenoxy]-5-(1-methoxypropan-2-yloxy)benzamide
CID 143092235
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[6-(azetidine-1-carbonyl)pyridazin-3-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide
CID 143391772
methyl 4-[3-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]carbamoyl]-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]-3-(trifluoromethyl)benzoate
CID 143092261
CID 143211963
CID 143211963
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[4-(dimethylaminosulfanyl)phenoxy]-5-(2-hydroxy-1-sulfanylethoxy)benzamide
CID 143151936
N-[(Z)-1-amino-3-(ethylamino)prop-2-enylidene]-3-(1-methoxypropan-2-yloxy)-5-phenylmethoxybenzamide
CID 143336323
tert-butyl N-[(Z)-3-amino-3-[3-hydroxy-5-(1-methoxypropan-2-yloxy)benzoyl]iminoprop-1-enyl]carbamate
CID 143336258
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-4-methyl-3-[(2-methylpropan-2-yl)oxy]-5-[4-(pyrrolidine-1-carbonyl)phenoxy]benzamide
CID 143565949
6-(1-methoxypropan-2-ylamino)pyridine-3-carbothioamide
CID 24706067

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-2-(1-methoxypropan-2-ylamino)-6-(4-methylsulfinylphenoxy)pyridine-4-carboxamide?
The IUPAC name of N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-2-(1-methoxypropan-2-ylamino)-6-(4-methylsulfinylphenoxy)pyridine-4-carboxamide (CID 143853409) is N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-2-(1-methoxypropan-2-ylamino)-6-(4-methylsulfinylphenoxy)pyridine-4-carboxamide.
What is the SMILES notation for N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-2-(1-methoxypropan-2-ylamino)-6-(4-methylsulfinylphenoxy)pyridine-4-carboxamide?
The canonical SMILES for N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-2-(1-methoxypropan-2-ylamino)-6-(4-methylsulfinylphenoxy)pyridine-4-carboxamide is CN/C=C\C(N)=N\C(=O)c1cc(NC(C)COC)nc(Oc2ccc(S(C)=O)cc2)c1.
What is the InChIKey of N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-2-(1-methoxypropan-2-ylamino)-6-(4-methylsulfinylphenoxy)pyridine-4-carboxamide?
The InChIKey is FHWVXFLFVXXJQQ-KTKRTIGZSA-N. The full InChI is InChI=1S/C21H27N5O4S/c1-14(13-29-3)24-19-11-15(21(27)25-18(22)9-10-23-2)12-20(26-19)30-16-5-7-17(8-6-16)31(4)28/h5-12,14,23H,13H2,1-4H3,(H,24,26)(H2,22,25,27)/b10-9-.
What are the key properties of N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-2-(1-methoxypropan-2-ylamino)-6-(4-methylsulfinylphenoxy)pyridine-4-carboxamide?
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-2-(1-methoxypropan-2-ylamino)-6-(4-methylsulfinylphenoxy)pyridine-4-carboxamide has a molecular weight of 445.55 g/mol, XLogP of 2.29, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-2-(1-methoxypropan-2-ylamino)-6-(4-methylsulfinylphenoxy)pyridine-4-carboxamide is sourced from PubChem (CID 143853409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).