N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[2-oxo-3-[(3R)-pyrrolidin-3-yl]propyl]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide

C28H35ClN8O2 — CID 59624914

About N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[2-oxo-3-[(3R)-pyrrolidin-3-yl]propyl]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide

N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[2-oxo-3-[(3R)-pyrrolidin-3-yl]propyl]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 59624914) has the molecular formula C28H35ClN8O2 and a molecular weight of 551.10 g/mol. Its IUPAC name is N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[2-oxo-3-[(3R)-pyrrolidin-3-yl]propyl]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[2-oxo-3-[(3R)-pyrrolidin-3-yl]propyl]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 59624914
• Molecular Formula: C28H35ClN8O2
• Molecular Weight: 551.10 g/mol
• Exact Mass: 550.26
• IUPAC Name: N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[2-oxo-3-[(3R)-pyrrolidin-3-yl]propyl]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: O=C(CC1CCC(Nc2cc(NC3CC3)c3ncc(C(=O)Nc4ccnc(Cl)c4)n3n2)CC1)C[C@H]1CCNC1
• InChI: InChI=1S/C28H35ClN8O2/c29-25-13-21(8-10-31-25)35-28(39)24-16-32-27-23(33-19-5-6-19)14-26(36-37(24)27)34-20-3-1-17(2-4-20)11-22(38)12-18-7-9-30-15-18/h8,10,13-14,16-20,30,33H,1-7,9,11-12,15H2,(H,34,36)(H,31,35,39)/t17?,18-,20?/m1/s1
• InChIKey: NDHBQUDMLOMTTK-QPIRBTGLSA-N
• XLogP: 4.53
• TPSA: 125.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.10
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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)-8-(cyclopropylamino)-6-[[4-[2-oxo-3-[(3R)-pyrrolidin-3-yl]propyl]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[2-oxo-3-[(3R)-pyrrolidin-3-yl]propyl]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide (CID 59624914) is N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[2-oxo-3-[(3R)-pyrrolidin-3-yl]propyl]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide.

What is the SMILES notation for N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[2-oxo-3-[(3R)-pyrrolidin-3-yl]propyl]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[2-oxo-3-[(3R)-pyrrolidin-3-yl]propyl]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide is O=C(CC1CCC(Nc2cc(NC3CC3)c3ncc(C(=O)Nc4ccnc(Cl)c4)n3n2)CC1)C[C@H]1CCNC1.

What is the InChIKey of N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[2-oxo-3-[(3R)-pyrrolidin-3-yl]propyl]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is NDHBQUDMLOMTTK-QPIRBTGLSA-N. The full InChI is InChI=1S/C28H35ClN8O2/c29-25-13-21(8-10-31-25)35-28(39)24-16-32-27-23(33-19-5-6-19)14-26(36-37(24)27)34-20-3-1-17(2-4-20)11-22(38)12-18-7-9-30-15-18/h8,10,13-14,16-20,30,33H,1-7,9,11-12,15H2,(H,34,36)(H,31,35,39)/t17?,18-,20?/m1/s1.

What are the key properties of N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[2-oxo-3-[(3R)-pyrrolidin-3-yl]propyl]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?

N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[2-oxo-3-[(3R)-pyrrolidin-3-yl]propyl]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 551.10 g/mol, XLogP of 4.53, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[2-oxo-3-[(3R)-pyrrolidin-3-yl]propyl]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 59624914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).