N,2-diamino-N-(2,3-difluorophenyl)-5-[4-(2-hydroxypropan-2-yl)phenyl]-N'-(methylideneamino)pyridine-3-carboximidamide

C22H22F2N6O — CID 89126364

IUPACN,2-diamino-N-(2,3-difluorophenyl)-5-[4-(2-hydroxypropan-2-yl)phenyl]-N'-(methylideneamino)pyridine-3-carboximidamide
SMILESC=N/N=C(/c1cc(-c2ccc(C(C)(C)O)cc2)cnc1N)N(N)c1cccc(F)c1F
InChIInChI=1S/C22H22F2N6O/c1-22(2,31)15-9-7-13(8-10-15)14-11-16(20(25)28-12-14)21(29-27-3)30(26)18-6-4-5-17(23)19(18)24/h4-12,31H,3,26H2,1-2H3,(H2,25,28)/b29-21-
InChIKeyAAODFPCSZXFENH-ANYBSYGZSA-N
MW424.46 g/mol
LogP3.58
Rot. Bonds5

About N,2-diamino-N-(2,3-difluorophenyl)-5-[4-(2-hydroxypropan-2-yl)phenyl]-N'-(methylideneamino)pyridine-3-carboximidamide

N,2-diamino-N-(2,3-difluorophenyl)-5-[4-(2-hydroxypropan-2-yl)phenyl]-N'-(methylideneamino)pyridine-3-carboximidamide (PubChem CID 89126364) has the molecular formula C22H22F2N6O and a molecular weight of 424.46 g/mol. Its IUPAC name is N,2-diamino-N-(2,3-difluorophenyl)-5-[4-(2-hydroxypropan-2-yl)phenyl]-N'-(methylideneamino)pyridine-3-carboximidamide.

Molecular Properties

Compound NameN,2-diamino-N-(2,3-difluorophenyl)-5-[4-(2-hydroxypropan-2-yl)phenyl]-N'-(methylideneamino)pyridine-3-carboximidamide
PubChem CID89126364
Molecular FormulaC22H22F2N6O
Molecular Weight424.46 g/mol
Exact Mass424.18
IUPAC NameN,2-diamino-N-(2,3-difluorophenyl)-5-[4-(2-hydroxypropan-2-yl)phenyl]-N'-(methylideneamino)pyridine-3-carboximidamide
SMILESC=N/N=C(/c1cc(-c2ccc(C(C)(C)O)cc2)cnc1N)N(N)c1cccc(F)c1F
InChIInChI=1S/C22H22F2N6O/c1-22(2,31)15-9-7-13(8-10-15)14-11-16(20(25)28-12-14)21(29-27-3)30(26)18-6-4-5-17(23)19(18)24/h4-12,31H,3,26H2,1-2H3,(H2,25,28)/b29-21-
InChIKeyAAODFPCSZXFENH-ANYBSYGZSA-N
XLogP3.58
TPSA113.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,2-diamino-N-(2,3-difluorophenyl)-5-[4-(2-hydroxypropan-2-yl)phenyl]-N'-(methylideneamino)pyridine-3-carboximidamide?
The IUPAC name of N,2-diamino-N-(2,3-difluorophenyl)-5-[4-(2-hydroxypropan-2-yl)phenyl]-N'-(methylideneamino)pyridine-3-carboximidamide (CID 89126364) is N,2-diamino-N-(2,3-difluorophenyl)-5-[4-(2-hydroxypropan-2-yl)phenyl]-N'-(methylideneamino)pyridine-3-carboximidamide.
What is the SMILES notation for N,2-diamino-N-(2,3-difluorophenyl)-5-[4-(2-hydroxypropan-2-yl)phenyl]-N'-(methylideneamino)pyridine-3-carboximidamide?
The canonical SMILES for N,2-diamino-N-(2,3-difluorophenyl)-5-[4-(2-hydroxypropan-2-yl)phenyl]-N'-(methylideneamino)pyridine-3-carboximidamide is C=N/N=C(/c1cc(-c2ccc(C(C)(C)O)cc2)cnc1N)N(N)c1cccc(F)c1F.
What is the InChIKey of N,2-diamino-N-(2,3-difluorophenyl)-5-[4-(2-hydroxypropan-2-yl)phenyl]-N'-(methylideneamino)pyridine-3-carboximidamide?
The InChIKey is AAODFPCSZXFENH-ANYBSYGZSA-N. The full InChI is InChI=1S/C22H22F2N6O/c1-22(2,31)15-9-7-13(8-10-15)14-11-16(20(25)28-12-14)21(29-27-3)30(26)18-6-4-5-17(23)19(18)24/h4-12,31H,3,26H2,1-2H3,(H2,25,28)/b29-21-.
What are the key properties of N,2-diamino-N-(2,3-difluorophenyl)-5-[4-(2-hydroxypropan-2-yl)phenyl]-N'-(methylideneamino)pyridine-3-carboximidamide?
N,2-diamino-N-(2,3-difluorophenyl)-5-[4-(2-hydroxypropan-2-yl)phenyl]-N'-(methylideneamino)pyridine-3-carboximidamide has a molecular weight of 424.46 g/mol, XLogP of 3.58, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-diamino-N-(2,3-difluorophenyl)-5-[4-(2-hydroxypropan-2-yl)phenyl]-N'-(methylideneamino)pyridine-3-carboximidamide is sourced from PubChem (CID 89126364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).