N,N',2-triamino-5-[4-[(2-amino-2-hydroxypropyl)-methylamino]phenyl]-N-(2,3-difluorophenyl)pyridine-3-carboximidamide

C22H26F2N8O — CID 143549138

IUPACN,N',2-triamino-5-[4-[(2-amino-2-hydroxypropyl)-methylamino]phenyl]-N-(2,3-difluorophenyl)pyridine-3-carboximidamide
SMILESCN(CC(C)(N)O)c1ccc(-c2cnc(N)c(/C(=N/N)N(N)c3cccc(F)c3F)c2)cc1
InChIInChI=1S/C22H26F2N8O/c1-22(26,33)12-31(2)15-8-6-13(7-9-15)14-10-16(20(25)29-11-14)21(30-27)32(28)18-5-3-4-17(23)19(18)24/h3-11,33H,12,26-28H2,1-2H3,(H2,25,29)/b30-21-
InChIKeyMQXKPRXBQQTOMK-OFWBYEQRSA-N
MW456.50 g/mol
LogP1.71
Rot. Bonds6

About N,N',2-triamino-5-[4-[(2-amino-2-hydroxypropyl)-methylamino]phenyl]-N-(2,3-difluorophenyl)pyridine-3-carboximidamide

N,N',2-triamino-5-[4-[(2-amino-2-hydroxypropyl)-methylamino]phenyl]-N-(2,3-difluorophenyl)pyridine-3-carboximidamide (PubChem CID 143549138) has the molecular formula C22H26F2N8O and a molecular weight of 456.50 g/mol. Its IUPAC name is N,N',2-triamino-5-[4-[(2-amino-2-hydroxypropyl)-methylamino]phenyl]-N-(2,3-difluorophenyl)pyridine-3-carboximidamide.

Molecular Properties

Compound NameN,N',2-triamino-5-[4-[(2-amino-2-hydroxypropyl)-methylamino]phenyl]-N-(2,3-difluorophenyl)pyridine-3-carboximidamide
PubChem CID143549138
Molecular FormulaC22H26F2N8O
Molecular Weight456.50 g/mol
Exact Mass456.22
IUPAC NameN,N',2-triamino-5-[4-[(2-amino-2-hydroxypropyl)-methylamino]phenyl]-N-(2,3-difluorophenyl)pyridine-3-carboximidamide
SMILESCN(CC(C)(N)O)c1ccc(-c2cnc(N)c(/C(=N/N)N(N)c3cccc(F)c3F)c2)cc1
InChIInChI=1S/C22H26F2N8O/c1-22(26,33)12-31(2)15-8-6-13(7-9-15)14-10-16(20(25)29-11-14)21(30-27)32(28)18-5-3-4-17(23)19(18)24/h3-11,33H,12,26-28H2,1-2H3,(H2,25,29)/b30-21-
InChIKeyMQXKPRXBQQTOMK-OFWBYEQRSA-N
XLogP1.71
TPSA156.04 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 51.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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,N',2-triamino-5-[4-[(2-amino-2-hydroxypropyl)-methylamino]phenyl]-N-(2,3-difluorophenyl)pyridine-3-carboximidamide?
The IUPAC name of N,N',2-triamino-5-[4-[(2-amino-2-hydroxypropyl)-methylamino]phenyl]-N-(2,3-difluorophenyl)pyridine-3-carboximidamide (CID 143549138) is N,N',2-triamino-5-[4-[(2-amino-2-hydroxypropyl)-methylamino]phenyl]-N-(2,3-difluorophenyl)pyridine-3-carboximidamide.
What is the SMILES notation for N,N',2-triamino-5-[4-[(2-amino-2-hydroxypropyl)-methylamino]phenyl]-N-(2,3-difluorophenyl)pyridine-3-carboximidamide?
The canonical SMILES for N,N',2-triamino-5-[4-[(2-amino-2-hydroxypropyl)-methylamino]phenyl]-N-(2,3-difluorophenyl)pyridine-3-carboximidamide is CN(CC(C)(N)O)c1ccc(-c2cnc(N)c(/C(=N/N)N(N)c3cccc(F)c3F)c2)cc1.
What is the InChIKey of N,N',2-triamino-5-[4-[(2-amino-2-hydroxypropyl)-methylamino]phenyl]-N-(2,3-difluorophenyl)pyridine-3-carboximidamide?
The InChIKey is MQXKPRXBQQTOMK-OFWBYEQRSA-N. The full InChI is InChI=1S/C22H26F2N8O/c1-22(26,33)12-31(2)15-8-6-13(7-9-15)14-10-16(20(25)29-11-14)21(30-27)32(28)18-5-3-4-17(23)19(18)24/h3-11,33H,12,26-28H2,1-2H3,(H2,25,29)/b30-21-.
What are the key properties of N,N',2-triamino-5-[4-[(2-amino-2-hydroxypropyl)-methylamino]phenyl]-N-(2,3-difluorophenyl)pyridine-3-carboximidamide?
N,N',2-triamino-5-[4-[(2-amino-2-hydroxypropyl)-methylamino]phenyl]-N-(2,3-difluorophenyl)pyridine-3-carboximidamide has a molecular weight of 456.50 g/mol, XLogP of 1.71, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N',2-triamino-5-[4-[(2-amino-2-hydroxypropyl)-methylamino]phenyl]-N-(2,3-difluorophenyl)pyridine-3-carboximidamide is sourced from PubChem (CID 143549138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).