4-[[3-(methylsulfonylmethyl)phenyl]methylamino]-6-(4-morpholin-4-ylanilino)pyridine-3-carboxamide

C25H29N5O4S — CID 58450705

IUPAC4-[[3-(methylsulfonylmethyl)phenyl]methylamino]-6-(4-morpholin-4-ylanilino)pyridine-3-carboxamide
SMILESCS(=O)(=O)Cc1cccc(CNc2cc(Nc3ccc(N4CCOCC4)cc3)ncc2C(N)=O)c1
InChIInChI=1S/C25H29N5O4S/c1-35(32,33)17-19-4-2-3-18(13-19)15-27-23-14-24(28-16-22(23)25(26)31)29-20-5-7-21(8-6-20)30-9-11-34-12-10-30/h2-8,13-14,16H,9-12,15,17H2,1H3,(H2,26,31)(H2,27,28,29)
InChIKeyIMICJURIZKFYSN-UHFFFAOYSA-N
MW495.61 g/mol
LogP2.92
Rot. Bonds9

About 4-[[3-(methylsulfonylmethyl)phenyl]methylamino]-6-(4-morpholin-4-ylanilino)pyridine-3-carboxamide

4-[[3-(methylsulfonylmethyl)phenyl]methylamino]-6-(4-morpholin-4-ylanilino)pyridine-3-carboxamide (PubChem CID 58450705) has the molecular formula C25H29N5O4S and a molecular weight of 495.61 g/mol. Its IUPAC name is 4-[[3-(methylsulfonylmethyl)phenyl]methylamino]-6-(4-morpholin-4-ylanilino)pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[[3-(methylsulfonylmethyl)phenyl]methylamino]-6-(4-morpholin-4-ylanilino)pyridine-3-carboxamide
PubChem CID58450705
Molecular FormulaC25H29N5O4S
Molecular Weight495.61 g/mol
Exact Mass495.19
IUPAC Name4-[[3-(methylsulfonylmethyl)phenyl]methylamino]-6-(4-morpholin-4-ylanilino)pyridine-3-carboxamide
SMILESCS(=O)(=O)Cc1cccc(CNc2cc(Nc3ccc(N4CCOCC4)cc3)ncc2C(N)=O)c1
InChIInChI=1S/C25H29N5O4S/c1-35(32,33)17-19-4-2-3-18(13-19)15-27-23-14-24(28-16-22(23)25(26)31)29-20-5-7-21(8-6-20)30-9-11-34-12-10-30/h2-8,13-14,16H,9-12,15,17H2,1H3,(H2,26,31)(H2,27,28,29)
InChIKeyIMICJURIZKFYSN-UHFFFAOYSA-N
XLogP2.92
TPSA126.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(methylsulfonylmethyl)phenyl]methylamino]-6-(4-morpholin-4-ylanilino)pyridine-3-carboxamide?
The IUPAC name of 4-[[3-(methylsulfonylmethyl)phenyl]methylamino]-6-(4-morpholin-4-ylanilino)pyridine-3-carboxamide (CID 58450705) is 4-[[3-(methylsulfonylmethyl)phenyl]methylamino]-6-(4-morpholin-4-ylanilino)pyridine-3-carboxamide.
What is the SMILES notation for 4-[[3-(methylsulfonylmethyl)phenyl]methylamino]-6-(4-morpholin-4-ylanilino)pyridine-3-carboxamide?
The canonical SMILES for 4-[[3-(methylsulfonylmethyl)phenyl]methylamino]-6-(4-morpholin-4-ylanilino)pyridine-3-carboxamide is CS(=O)(=O)Cc1cccc(CNc2cc(Nc3ccc(N4CCOCC4)cc3)ncc2C(N)=O)c1.
What is the InChIKey of 4-[[3-(methylsulfonylmethyl)phenyl]methylamino]-6-(4-morpholin-4-ylanilino)pyridine-3-carboxamide?
The InChIKey is IMICJURIZKFYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4S/c1-35(32,33)17-19-4-2-3-18(13-19)15-27-23-14-24(28-16-22(23)25(26)31)29-20-5-7-21(8-6-20)30-9-11-34-12-10-30/h2-8,13-14,16H,9-12,15,17H2,1H3,(H2,26,31)(H2,27,28,29).
What are the key properties of 4-[[3-(methylsulfonylmethyl)phenyl]methylamino]-6-(4-morpholin-4-ylanilino)pyridine-3-carboxamide?
4-[[3-(methylsulfonylmethyl)phenyl]methylamino]-6-(4-morpholin-4-ylanilino)pyridine-3-carboxamide has a molecular weight of 495.61 g/mol, XLogP of 2.92, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(methylsulfonylmethyl)phenyl]methylamino]-6-(4-morpholin-4-ylanilino)pyridine-3-carboxamide is sourced from PubChem (CID 58450705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).