Gsk-2256098

C20H23ClN6O2 — CID 46214930

IUPAC2-[[5-chloro-2-[(5-methyl-2-propan-2-ylpyrazol-3-yl)amino]-4-pyridinyl]amino]-N-methoxybenzamide
SMILESCC1=NN(C(=C1)NC2=NC=C(C(=C2)NC3=CC=CC=C3C(=O)NOC)Cl)C(C)C
InChIInChI=1S/C20H23ClN6O2/c1-12(2)27-19(9-13(3)25-27)24-18-10-17(15(21)11-22-18)23-16-8-6-5-7-14(16)20(28)26-29-4/h5-12H,1-4H3,(H,26,28)(H2,22,23,24)
InChIKeyBVAHPPKGOOJSPU-UHFFFAOYSA-N
MW414.90 g/mol
LogP4.50
Rot. Bonds7

About Gsk-2256098

Gsk-2256098 (PubChem CID 46214930) has the molecular formula C20H23ClN6O2 and a molecular weight of 414.90 g/mol. Its IUPAC name is 2-[[5-chloro-2-[(5-methyl-2-propan-2-ylpyrazol-3-yl)amino]-4-pyridinyl]amino]-N-methoxybenzamide.

Molecular Properties

Compound NameGsk-2256098
PubChem CID46214930
Molecular FormulaC20H23ClN6O2
Molecular Weight414.90 g/mol
Exact Mass414.16
IUPAC Name2-[[5-chloro-2-[(5-methyl-2-propan-2-ylpyrazol-3-yl)amino]-4-pyridinyl]amino]-N-methoxybenzamide
SMILESCC1=NN(C(=C1)NC2=NC=C(C(=C2)NC3=CC=CC=C3C(=O)NOC)Cl)C(C)C
InChIInChI=1S/C20H23ClN6O2/c1-12(2)27-19(9-13(3)25-27)24-18-10-17(15(21)11-22-18)23-16-8-6-5-7-14(16)20(28)26-29-4/h5-12H,1-4H3,(H,26,28)(H2,22,23,24)
InChIKeyBVAHPPKGOOJSPU-UHFFFAOYSA-N
XLogP4.50
TPSA93.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity539

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.90
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of Gsk-2256098?
The IUPAC name of Gsk-2256098 (CID 46214930) is 2-[[5-chloro-2-[(5-methyl-2-propan-2-ylpyrazol-3-yl)amino]-4-pyridinyl]amino]-N-methoxybenzamide.
What is the SMILES notation for Gsk-2256098?
The canonical SMILES for Gsk-2256098 is CC1=NN(C(=C1)NC2=NC=C(C(=C2)NC3=CC=CC=C3C(=O)NOC)Cl)C(C)C.
What is the InChIKey of Gsk-2256098?
The InChIKey is BVAHPPKGOOJSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6O2/c1-12(2)27-19(9-13(3)25-27)24-18-10-17(15(21)11-22-18)23-16-8-6-5-7-14(16)20(28)26-29-4/h5-12H,1-4H3,(H,26,28)(H2,22,23,24).
What are the key properties of Gsk-2256098?
Gsk-2256098 has a molecular weight of 414.90 g/mol, XLogP of 4.50, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Gsk-2256098 is sourced from PubChem (CID 46214930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).