N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide

C28H38ClN9O2 — CID 87572068

About N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide

N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 87572068) has the molecular formula C28H38ClN9O2 and a molecular weight of 568.13 g/mol. Its IUPAC name is N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 87572068
• Molecular Formula: C28H38ClN9O2
• Molecular Weight: 568.13 g/mol
• Exact Mass: 567.28
• IUPAC Name: N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: CN[C@@H](CC(C)C)C(=O)NC1CCC(Nc2cc(NC3CC3)c3ncc(C(=O)Nc4ccnc(Cl)c4)n3n2)CC1
• InChI: InChI=1S/C28H38ClN9O2/c1-16(2)12-22(30-3)27(39)35-19-8-6-18(7-9-19)34-25-14-21(33-17-4-5-17)26-32-15-23(38(26)37-25)28(40)36-20-10-11-31-24(29)13-20/h10-11,13-19,22,30,33H,4-9,12H2,1-3H3,(H,34,37)(H,35,39)(H,31,36,40)/t18?,19?,22-/m0/s1
• InChIKey: QIQJWZUBAABROI-AJTFCVKESA-N
• XLogP: 4.08
• TPSA: 137.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.13
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	5
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-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide (CID 87572068) is N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide.

What is the SMILES notation for N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide is CN[C@@H](CC(C)C)C(=O)NC1CCC(Nc2cc(NC3CC3)c3ncc(C(=O)Nc4ccnc(Cl)c4)n3n2)CC1.

What is the InChIKey of N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is QIQJWZUBAABROI-AJTFCVKESA-N. The full InChI is InChI=1S/C28H38ClN9O2/c1-16(2)12-22(30-3)27(39)35-19-8-6-18(7-9-19)34-25-14-21(33-17-4-5-17)26-32-15-23(38(26)37-25)28(40)36-20-10-11-31-24(29)13-20/h10-11,13-19,22,30,33H,4-9,12H2,1-3H3,(H,34,37)(H,35,39)(H,31,36,40)/t18?,19?,22-/m0/s1.

What are the key properties of N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?

N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 568.13 g/mol, XLogP of 4.08, 11 rotatable bonds, 5 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-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 87572068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).