4-[[6-amino-3,5-dicyano-4-[4-(methylamino)phenyl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide

C22H19N7OS — CID 68604883

IUPAC4-[[6-amino-3,5-dicyano-4-[4-(methylamino)phenyl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(CSc2nc(N)c(C#N)c(-c3ccc(NC)cc3)c2C#N)ccn1
InChIInChI=1S/C22H19N7OS/c1-26-15-5-3-14(4-6-15)19-16(10-23)20(25)29-22(17(19)11-24)31-12-13-7-8-28-18(9-13)21(30)27-2/h3-9,26H,12H2,1-2H3,(H2,25,29)(H,27,30)
InChIKeyNTAVNMNECDTIHC-UHFFFAOYSA-N
MW429.51 g/mol
LogP3.16
Rot. Bonds6

About 4-[[6-amino-3,5-dicyano-4-[4-(methylamino)phenyl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide

4-[[6-amino-3,5-dicyano-4-[4-(methylamino)phenyl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide (PubChem CID 68604883) has the molecular formula C22H19N7OS and a molecular weight of 429.51 g/mol. Its IUPAC name is 4-[[6-amino-3,5-dicyano-4-[4-(methylamino)phenyl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[6-amino-3,5-dicyano-4-[4-(methylamino)phenyl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
PubChem CID68604883
Molecular FormulaC22H19N7OS
Molecular Weight429.51 g/mol
Exact Mass429.14
IUPAC Name4-[[6-amino-3,5-dicyano-4-[4-(methylamino)phenyl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(CSc2nc(N)c(C#N)c(-c3ccc(NC)cc3)c2C#N)ccn1
InChIInChI=1S/C22H19N7OS/c1-26-15-5-3-14(4-6-15)19-16(10-23)20(25)29-22(17(19)11-24)31-12-13-7-8-28-18(9-13)21(30)27-2/h3-9,26H,12H2,1-2H3,(H2,25,29)(H,27,30)
InChIKeyNTAVNMNECDTIHC-UHFFFAOYSA-N
XLogP3.16
TPSA140.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-amino-3,5-dicyano-4-[4-(methylamino)phenyl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[[6-amino-3,5-dicyano-4-[4-(methylamino)phenyl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide (CID 68604883) is 4-[[6-amino-3,5-dicyano-4-[4-(methylamino)phenyl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[[6-amino-3,5-dicyano-4-[4-(methylamino)phenyl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[[6-amino-3,5-dicyano-4-[4-(methylamino)phenyl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(CSc2nc(N)c(C#N)c(-c3ccc(NC)cc3)c2C#N)ccn1.
What is the InChIKey of 4-[[6-amino-3,5-dicyano-4-[4-(methylamino)phenyl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide?
The InChIKey is NTAVNMNECDTIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7OS/c1-26-15-5-3-14(4-6-15)19-16(10-23)20(25)29-22(17(19)11-24)31-12-13-7-8-28-18(9-13)21(30)27-2/h3-9,26H,12H2,1-2H3,(H2,25,29)(H,27,30).
What are the key properties of 4-[[6-amino-3,5-dicyano-4-[4-(methylamino)phenyl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide?
4-[[6-amino-3,5-dicyano-4-[4-(methylamino)phenyl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide has a molecular weight of 429.51 g/mol, XLogP of 3.16, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-amino-3,5-dicyano-4-[4-(methylamino)phenyl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 68604883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).