4-[4-cyclopropyl-2-[methyl(methylsulfinyl)amino]anilino]-N-ethoxy-6-[[(Z)-2-(methylideneamino)ethenyl]sulfanylmethylamino]pyridine-3-carboxamide

C23H30N6O3S2 — CID 170281582

IUPAC4-[4-cyclopropyl-2-[methyl(methylsulfinyl)amino]anilino]-N-ethoxy-6-[[(Z)-2-(methylideneamino)ethenyl]sulfanylmethylamino]pyridine-3-carboxamide
SMILESC=N/C=C\SCNc1cc(Nc2ccc(C3CC3)cc2N(C)S(C)=O)c(C(=O)NOCC)cn1
InChIInChI=1S/C23H30N6O3S2/c1-5-32-28-23(30)18-14-25-22(26-15-33-11-10-24-2)13-20(18)27-19-9-8-17(16-6-7-16)12-21(19)29(3)34(4)31/h8-14,16H,2,5-7,15H2,1,3-4H3,(H,28,30)(H2,25,26,27)/b11-10-
InChIKeyMZVGQYKFOUVIMD-KHPPLWFESA-N
MW502.67 g/mol
LogP4.39
Rot. Bonds13

About 4-[4-cyclopropyl-2-[methyl(methylsulfinyl)amino]anilino]-N-ethoxy-6-[[(Z)-2-(methylideneamino)ethenyl]sulfanylmethylamino]pyridine-3-carboxamide

4-[4-cyclopropyl-2-[methyl(methylsulfinyl)amino]anilino]-N-ethoxy-6-[[(Z)-2-(methylideneamino)ethenyl]sulfanylmethylamino]pyridine-3-carboxamide (PubChem CID 170281582) has the molecular formula C23H30N6O3S2 and a molecular weight of 502.67 g/mol. Its IUPAC name is 4-[4-cyclopropyl-2-[methyl(methylsulfinyl)amino]anilino]-N-ethoxy-6-[[(Z)-2-(methylideneamino)ethenyl]sulfanylmethylamino]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[4-cyclopropyl-2-[methyl(methylsulfinyl)amino]anilino]-N-ethoxy-6-[[(Z)-2-(methylideneamino)ethenyl]sulfanylmethylamino]pyridine-3-carboxamide
PubChem CID170281582
Molecular FormulaC23H30N6O3S2
Molecular Weight502.67 g/mol
Exact Mass502.18
IUPAC Name4-[4-cyclopropyl-2-[methyl(methylsulfinyl)amino]anilino]-N-ethoxy-6-[[(Z)-2-(methylideneamino)ethenyl]sulfanylmethylamino]pyridine-3-carboxamide
SMILESC=N/C=C\SCNc1cc(Nc2ccc(C3CC3)cc2N(C)S(C)=O)c(C(=O)NOCC)cn1
InChIInChI=1S/C23H30N6O3S2/c1-5-32-28-23(30)18-14-25-22(26-15-33-11-10-24-2)13-20(18)27-19-9-8-17(16-6-7-16)12-21(19)29(3)34(4)31/h8-14,16H,2,5-7,15H2,1,3-4H3,(H,28,30)(H2,25,26,27)/b11-10-
InChIKeyMZVGQYKFOUVIMD-KHPPLWFESA-N
XLogP4.39
TPSA107.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.67
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-cyclopropyl-2-[methyl(sulfino)amino]anilino]-5-(ethoxycarbamoyl)-2-[(6-methyl-2-pyridinyl)amino]pyridine
CID 170166824
6-[[4-[4-cyclopropyl-2-[methyl(sulfinato)amino]anilino]-5-(ethoxycarbamoyl)-2-pyridinyl]amino]-3-fluoro-2-methylpyridine
CID 170165897
6-chloro-4-[4-cyclopropyl-2-[ethylsulfonyl(methyl)amino]anilino]-N-ethoxypyridine-3-carboxamide
CID 163387608
4-[4-cyclopropyl-2-[methyl(methylsulfonyl)amino]anilino]-N-ethoxy-6-[(6-methyl-3-pyridinyl)amino]pyridine-3-carboxamide
CID 163387672
4-[4-cyclopropyl-2-[methyl(methylsulfonyl)amino]anilino]-N-ethoxy-6-[(6-fluoro-3-pyridinyl)amino]pyridine-3-carboxamide
CID 163387509
4-[4-cyclopropyl-5-methyl-2-[methyl(methylsulfinyl)amino]anilino]-6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxypyridine-3-carboxamide
CID 170281477
4-[4-cyclopropyl-2-(methanesulfonamido)anilino]-N-ethoxy-6-[(5-fluoro-3-pyridinyl)amino]pyridine-3-carboxamide
CID 175304202
4-[5-chloro-4-cyclopropyl-2-[methyl(methylsulfanyl)amino]anilino]-6-(cyclopropanecarbonylamino)-N-ethoxypyridine-3-carboxamide
CID 170284981
6-[(5-cyano-2-pyridinyl)amino]-4-[4-cyclopropyl-2-[methyl(methylsulfonyl)amino]anilino]-N-methoxypyridine-3-carboxamide
CID 163387276
6-chloro-4-[4-cyclopropyl-2-(oxetan-3-yloxy)anilino]-N-ethoxypyridine-3-carboxamide
CID 163387630
4-[[5-(ethoxycarbamoyl)-4-[2-[methyl(sulfinato)amino]-4-propan-2-yloxyanilino]-2-pyridinyl]amino]-2,6-dimethylpyrimidine
CID 170166427
6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxy-4-[2-[methyl(methylsulfanyl)amino]-4-propan-2-yloxyanilino]pyridine-3-carboxamide
CID 170285405

Frequently Asked Questions

What is the IUPAC name of 4-[4-cyclopropyl-2-[methyl(methylsulfinyl)amino]anilino]-N-ethoxy-6-[[(Z)-2-(methylideneamino)ethenyl]sulfanylmethylamino]pyridine-3-carboxamide?
The IUPAC name of 4-[4-cyclopropyl-2-[methyl(methylsulfinyl)amino]anilino]-N-ethoxy-6-[[(Z)-2-(methylideneamino)ethenyl]sulfanylmethylamino]pyridine-3-carboxamide (CID 170281582) is 4-[4-cyclopropyl-2-[methyl(methylsulfinyl)amino]anilino]-N-ethoxy-6-[[(Z)-2-(methylideneamino)ethenyl]sulfanylmethylamino]pyridine-3-carboxamide.
What is the SMILES notation for 4-[4-cyclopropyl-2-[methyl(methylsulfinyl)amino]anilino]-N-ethoxy-6-[[(Z)-2-(methylideneamino)ethenyl]sulfanylmethylamino]pyridine-3-carboxamide?
The canonical SMILES for 4-[4-cyclopropyl-2-[methyl(methylsulfinyl)amino]anilino]-N-ethoxy-6-[[(Z)-2-(methylideneamino)ethenyl]sulfanylmethylamino]pyridine-3-carboxamide is C=N/C=C\SCNc1cc(Nc2ccc(C3CC3)cc2N(C)S(C)=O)c(C(=O)NOCC)cn1.
What is the InChIKey of 4-[4-cyclopropyl-2-[methyl(methylsulfinyl)amino]anilino]-N-ethoxy-6-[[(Z)-2-(methylideneamino)ethenyl]sulfanylmethylamino]pyridine-3-carboxamide?
The InChIKey is MZVGQYKFOUVIMD-KHPPLWFESA-N. The full InChI is InChI=1S/C23H30N6O3S2/c1-5-32-28-23(30)18-14-25-22(26-15-33-11-10-24-2)13-20(18)27-19-9-8-17(16-6-7-16)12-21(19)29(3)34(4)31/h8-14,16H,2,5-7,15H2,1,3-4H3,(H,28,30)(H2,25,26,27)/b11-10-.
What are the key properties of 4-[4-cyclopropyl-2-[methyl(methylsulfinyl)amino]anilino]-N-ethoxy-6-[[(Z)-2-(methylideneamino)ethenyl]sulfanylmethylamino]pyridine-3-carboxamide?
4-[4-cyclopropyl-2-[methyl(methylsulfinyl)amino]anilino]-N-ethoxy-6-[[(Z)-2-(methylideneamino)ethenyl]sulfanylmethylamino]pyridine-3-carboxamide has a molecular weight of 502.67 g/mol, XLogP of 4.39, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyclopropyl-2-[methyl(methylsulfinyl)amino]anilino]-N-ethoxy-6-[[(Z)-2-(methylideneamino)ethenyl]sulfanylmethylamino]pyridine-3-carboxamide is sourced from PubChem (CID 170281582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).