sodium [4-[[4-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]carbamoyl]-2-pyridinyl]-methanimidoylazanide

C22H22N7NaO2 — CID 144697880

IUPACsodium [4-[[4-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]carbamoyl]-2-pyridinyl]-methanimidoylazanide
SMILES[H]/N=C/[N-]c1cc(C(=O)Nc2cc(/C(=N\[H])c3cc(OC(C)C)ccc3N)ccn2)ccn1.[Na+]
InChIInChI=1S/C22H23N7O2.Na/c1-13(2)31-16-3-4-18(24)17(11-16)21(25)14-5-7-27-20(9-14)29-22(30)15-6-8-26-19(10-15)28-12-23;/h3-13H,1-2H3,(H6,23,24,25,26,27,28,29,30);/q;+1/p-1
InChIKeyZXOFMEWQTWLMBT-UHFFFAOYSA-M
MW439.46 g/mol
LogP1.13
Rot. Bonds8

About sodium [4-[[4-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]carbamoyl]-2-pyridinyl]-methanimidoylazanide

sodium [4-[[4-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]carbamoyl]-2-pyridinyl]-methanimidoylazanide (PubChem CID 144697880) has the molecular formula C22H22N7NaO2 and a molecular weight of 439.46 g/mol. Its IUPAC name is sodium [4-[[4-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]carbamoyl]-2-pyridinyl]-methanimidoylazanide.

Molecular Properties

Compound Namesodium [4-[[4-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]carbamoyl]-2-pyridinyl]-methanimidoylazanide
PubChem CID144697880
Molecular FormulaC22H22N7NaO2
Molecular Weight439.46 g/mol
Exact Mass439.17
IUPAC Namesodium [4-[[4-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]carbamoyl]-2-pyridinyl]-methanimidoylazanide
SMILES[H]/N=C/[N-]c1cc(C(=O)Nc2cc(/C(=N\[H])c3cc(OC(C)C)ccc3N)ccn2)ccn1.[Na+]
InChIInChI=1S/C22H23N7O2.Na/c1-13(2)31-16-3-4-18(24)17(11-16)21(25)14-5-7-27-20(9-14)29-22(30)15-6-8-26-19(10-15)28-12-23;/h3-13H,1-2H3,(H6,23,24,25,26,27,28,29,30);/q;+1/p-1
InChIKeyZXOFMEWQTWLMBT-UHFFFAOYSA-M
XLogP1.13
TPSA151.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]hydroxylamine
CID 144697614
molecular hydrogen;4-propan-2-yloxy-2-(2-thiomorpholin-4-ylpyridine-4-carboximidoyl)aniline
CID 144697556
2-[2-(4-methoxypiperidin-1-yl)pyridine-4-carboximidoyl]-4-propan-2-yloxyaniline
CID 123591282
2-(6-chloropyrimidine-4-carboximidoyl)-4-propan-2-yloxyaniline
CID 166765017
(NZ)-N-[1-[4-[4-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]piperazin-1-yl]-1-iminopropan-2-ylidene]hydroxylamine
CID 144697636
N-[4-(2-aminobenzenecarboximidoyl)-2-pyridinyl]prop-2-enamide
CID 174180011
2-[2-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pyridine-4-carboximidoyl]-4-propan-2-yloxyaniline
CID 123733970
[(2-amino-5-propan-2-yloxyphenyl)-[2-[[2-(1,2,4-triazol-1-yl)benzoyl]amino]-4-pyridinyl]methylidene]azanium
CID 144697825
4-propan-2-yloxy-2-(6-pyrrolidin-1-ylpyrimidine-4-carboximidoyl)aniline
CID 123143355
methyl 2-amino-5-propan-2-yloxybenzoate
CID 13052308
2-[6-(3-methylsulfonylazetidin-1-yl)pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline
CID 123922387
2-(butan-2-ylamino)-N-(4-propan-2-yloxyphenyl)pyridine-4-carboxamide
CID 109165938

Frequently Asked Questions

What is the IUPAC name of sodium [4-[[4-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]carbamoyl]-2-pyridinyl]-methanimidoylazanide?
The IUPAC name of sodium [4-[[4-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]carbamoyl]-2-pyridinyl]-methanimidoylazanide (CID 144697880) is sodium [4-[[4-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]carbamoyl]-2-pyridinyl]-methanimidoylazanide.
What is the SMILES notation for sodium [4-[[4-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]carbamoyl]-2-pyridinyl]-methanimidoylazanide?
The canonical SMILES for sodium [4-[[4-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]carbamoyl]-2-pyridinyl]-methanimidoylazanide is [H]/N=C/[N-]c1cc(C(=O)Nc2cc(/C(=N\[H])c3cc(OC(C)C)ccc3N)ccn2)ccn1.[Na+].
What is the InChIKey of sodium [4-[[4-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]carbamoyl]-2-pyridinyl]-methanimidoylazanide?
The InChIKey is ZXOFMEWQTWLMBT-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23N7O2.Na/c1-13(2)31-16-3-4-18(24)17(11-16)21(25)14-5-7-27-20(9-14)29-22(30)15-6-8-26-19(10-15)28-12-23;/h3-13H,1-2H3,(H6,23,24,25,26,27,28,29,30);/q;+1/p-1.
What are the key properties of sodium [4-[[4-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]carbamoyl]-2-pyridinyl]-methanimidoylazanide?
sodium [4-[[4-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]carbamoyl]-2-pyridinyl]-methanimidoylazanide has a molecular weight of 439.46 g/mol, XLogP of 1.13, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [4-[[4-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]carbamoyl]-2-pyridinyl]-methanimidoylazanide is sourced from PubChem (CID 144697880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).