N-(2-chloro-4-pyridinyl)-6-[[4-(3-cyano-2-oxopropyl)cyclohexyl]amino]-8-[[1-(2-hydroxyethyl)pyrazol-3-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide

C27H29ClN10O3 — CID 59624730

About N-(2-chloro-4-pyridinyl)-6-[[4-(3-cyano-2-oxopropyl)cyclohexyl]amino]-8-[[1-(2-hydroxyethyl)pyrazol-3-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide

N-(2-chloro-4-pyridinyl)-6-[[4-(3-cyano-2-oxopropyl)cyclohexyl]amino]-8-[[1-(2-hydroxyethyl)pyrazol-3-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 59624730) has the molecular formula C27H29ClN10O3 and a molecular weight of 577.05 g/mol. Its IUPAC name is N-(2-chloro-4-pyridinyl)-6-[[4-(3-cyano-2-oxopropyl)cyclohexyl]amino]-8-[[1-(2-hydroxyethyl)pyrazol-3-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-(2-chloro-4-pyridinyl)-6-[[4-(3-cyano-2-oxopropyl)cyclohexyl]amino]-8-[[1-(2-hydroxyethyl)pyrazol-3-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 59624730
• Molecular Formula: C27H29ClN10O3
• Molecular Weight: 577.05 g/mol
• Exact Mass: 576.21
• IUPAC Name: N-(2-chloro-4-pyridinyl)-6-[[4-(3-cyano-2-oxopropyl)cyclohexyl]amino]-8-[[1-(2-hydroxyethyl)pyrazol-3-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: N#CCC(=O)CC1CCC(Nc2cc(Nc3ccn(CCO)n3)c3ncc(C(=O)Nc4ccnc(Cl)c4)n3n2)CC1
• InChI: InChI=1S/C27H29ClN10O3/c28-23-14-19(6-9-30-23)33-27(41)22-16-31-26-21(34-24-7-10-37(35-24)11-12-39)15-25(36-38(22)26)32-18-3-1-17(2-4-18)13-20(40)5-8-29/h6-7,9-10,14-18,39H,1-5,11-13H2,(H,32,36)(H,34,35)(H,30,33,41)
• InChIKey: NTOKWLYBNUWLDL-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 175.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.05
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-pyridinyl)-6-[[4-(3-cyano-2-oxopropyl)cyclohexyl]amino]-8-[[1-(2-hydroxyethyl)pyrazol-3-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of N-(2-chloro-4-pyridinyl)-6-[[4-(3-cyano-2-oxopropyl)cyclohexyl]amino]-8-[[1-(2-hydroxyethyl)pyrazol-3-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide (CID 59624730) is N-(2-chloro-4-pyridinyl)-6-[[4-(3-cyano-2-oxopropyl)cyclohexyl]amino]-8-[[1-(2-hydroxyethyl)pyrazol-3-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide.

What is the SMILES notation for N-(2-chloro-4-pyridinyl)-6-[[4-(3-cyano-2-oxopropyl)cyclohexyl]amino]-8-[[1-(2-hydroxyethyl)pyrazol-3-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for N-(2-chloro-4-pyridinyl)-6-[[4-(3-cyano-2-oxopropyl)cyclohexyl]amino]-8-[[1-(2-hydroxyethyl)pyrazol-3-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide is N#CCC(=O)CC1CCC(Nc2cc(Nc3ccn(CCO)n3)c3ncc(C(=O)Nc4ccnc(Cl)c4)n3n2)CC1.

What is the InChIKey of N-(2-chloro-4-pyridinyl)-6-[[4-(3-cyano-2-oxopropyl)cyclohexyl]amino]-8-[[1-(2-hydroxyethyl)pyrazol-3-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is NTOKWLYBNUWLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN10O3/c28-23-14-19(6-9-30-23)33-27(41)22-16-31-26-21(34-24-7-10-37(35-24)11-12-39)15-25(36-38(22)26)32-18-3-1-17(2-4-18)13-20(40)5-8-29/h6-7,9-10,14-18,39H,1-5,11-13H2,(H,32,36)(H,34,35)(H,30,33,41).

What are the key properties of N-(2-chloro-4-pyridinyl)-6-[[4-(3-cyano-2-oxopropyl)cyclohexyl]amino]-8-[[1-(2-hydroxyethyl)pyrazol-3-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?

N-(2-chloro-4-pyridinyl)-6-[[4-(3-cyano-2-oxopropyl)cyclohexyl]amino]-8-[[1-(2-hydroxyethyl)pyrazol-3-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 577.05 g/mol, XLogP of 3.81, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-4-pyridinyl)-6-[[4-(3-cyano-2-oxopropyl)cyclohexyl]amino]-8-[[1-(2-hydroxyethyl)pyrazol-3-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 59624730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).