N-(3-hydroxy-2,2-dimethylpropyl)-8-(methylamino)-6-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]imidazo[1,2-b]pyridazine-3-carboxamide

C23H26N8O3 — CID 155551659

IUPACN-(3-hydroxy-2,2-dimethylpropyl)-8-(methylamino)-6-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCNc1cc(Nc2cccn(-c3ccccn3)c2=O)nn2c(C(=O)NCC(C)(C)CO)cnc12
InChIInChI=1S/C23H26N8O3/c1-23(2,14-32)13-27-21(33)17-12-26-20-16(24-3)11-18(29-31(17)20)28-15-7-6-10-30(22(15)34)19-8-4-5-9-25-19/h4-12,24,32H,13-14H2,1-3H3,(H,27,33)(H,28,29)
InChIKeyXNRXQZJUVXBXEH-UHFFFAOYSA-N
MW462.51 g/mol
LogP1.81
Rot. Bonds8

About N-(3-hydroxy-2,2-dimethylpropyl)-8-(methylamino)-6-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]imidazo[1,2-b]pyridazine-3-carboxamide

N-(3-hydroxy-2,2-dimethylpropyl)-8-(methylamino)-6-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 155551659) has the molecular formula C23H26N8O3 and a molecular weight of 462.51 g/mol. Its IUPAC name is N-(3-hydroxy-2,2-dimethylpropyl)-8-(methylamino)-6-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-(3-hydroxy-2,2-dimethylpropyl)-8-(methylamino)-6-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]imidazo[1,2-b]pyridazine-3-carboxamide
PubChem CID155551659
Molecular FormulaC23H26N8O3
Molecular Weight462.51 g/mol
Exact Mass462.21
IUPAC NameN-(3-hydroxy-2,2-dimethylpropyl)-8-(methylamino)-6-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCNc1cc(Nc2cccn(-c3ccccn3)c2=O)nn2c(C(=O)NCC(C)(C)CO)cnc12
InChIInChI=1S/C23H26N8O3/c1-23(2,14-32)13-27-21(33)17-12-26-20-16(24-3)11-18(29-31(17)20)28-15-7-6-10-30(22(15)34)19-8-4-5-9-25-19/h4-12,24,32H,13-14H2,1-3H3,(H,27,33)(H,28,29)
InChIKeyXNRXQZJUVXBXEH-UHFFFAOYSA-N
XLogP1.81
TPSA138.47 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-2,2-dimethylpropyl)-8-(methylamino)-6-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]imidazo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of N-(3-hydroxy-2,2-dimethylpropyl)-8-(methylamino)-6-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]imidazo[1,2-b]pyridazine-3-carboxamide (CID 155551659) is N-(3-hydroxy-2,2-dimethylpropyl)-8-(methylamino)-6-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]imidazo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for N-(3-hydroxy-2,2-dimethylpropyl)-8-(methylamino)-6-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]imidazo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for N-(3-hydroxy-2,2-dimethylpropyl)-8-(methylamino)-6-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]imidazo[1,2-b]pyridazine-3-carboxamide is CNc1cc(Nc2cccn(-c3ccccn3)c2=O)nn2c(C(=O)NCC(C)(C)CO)cnc12.
What is the InChIKey of N-(3-hydroxy-2,2-dimethylpropyl)-8-(methylamino)-6-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]imidazo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is XNRXQZJUVXBXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O3/c1-23(2,14-32)13-27-21(33)17-12-26-20-16(24-3)11-18(29-31(17)20)28-15-7-6-10-30(22(15)34)19-8-4-5-9-25-19/h4-12,24,32H,13-14H2,1-3H3,(H,27,33)(H,28,29).
What are the key properties of N-(3-hydroxy-2,2-dimethylpropyl)-8-(methylamino)-6-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]imidazo[1,2-b]pyridazine-3-carboxamide?
N-(3-hydroxy-2,2-dimethylpropyl)-8-(methylamino)-6-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 462.51 g/mol, XLogP of 1.81, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-2,2-dimethylpropyl)-8-(methylamino)-6-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 155551659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).