4-N-[(1R)-1-[6-(1,3-benzothiazol-5-yl)-3-chloroimidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[6-(1,3-benzothiazol-5-yl)-3-chloroimidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-(1-methylindol-6-yl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-(3-chloro-6-pyridin-4-ylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyanopyrimidine-4,6-diamine

C80H60Cl4N36S2 — CID 161138840

About 4-N-[(1R)-1-[6-(1,3-benzothiazol-5-yl)-3-chloroimidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[6-(1,3-benzothiazol-5-yl)-3-chloroimidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-(1-methylindol-6-yl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-(3-chloro-6-pyridin-4-ylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyanopyrimidine-4,6-diamine

4-N-[(1R)-1-[6-(1,3-benzothiazol-5-yl)-3-chloroimidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[6-(1,3-benzothiazol-5-yl)-3-chloroimidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-(1-methylindol-6-yl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-(3-chloro-6-pyridin-4-ylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyanopyrimidine-4,6-diamine (PubChem CID 161138840) has the molecular formula C80H60Cl4N36S2 and a molecular weight of 1731.56 g/mol. Its IUPAC name is 4-N-[(1R)-1-[6-(1,3-benzothiazol-5-yl)-3-chloroimidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[6-(1,3-benzothiazol-5-yl)-3-chloroimidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-(1-methylindol-6-yl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-(3-chloro-6-pyridin-4-ylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyanopyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 4-N-[(1R)-1-[6-(1,3-benzothiazol-5-yl)-3-chloroimidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[6-(1,3-benzothiazol-5-yl)-3-chloroimidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-(1-methylindol-6-yl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-(3-chloro-6-pyridin-4-ylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyanopyrimidine-4,6-diamine
• PubChem CID: 161138840
• Molecular Formula: C80H60Cl4N36S2
• Molecular Weight: 1731.56 g/mol
• Exact Mass: 1728.40
• IUPAC Name: 4-N-[(1R)-1-[6-(1,3-benzothiazol-5-yl)-3-chloroimidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[6-(1,3-benzothiazol-5-yl)-3-chloroimidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-(1-methylindol-6-yl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-(3-chloro-6-pyridin-4-ylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyanopyrimidine-4,6-diamine
• SMILES: [C-]#[N+]c1c(N)ncnc1N[C@@H](C)c1cc2ncc(Cl)n2nc1-c1ccc2ccn(C)c2c1.[C-]#[N+]c1c(N)ncnc1N[C@@H](C)c1cc2ncc(Cl)n2nc1-c1ccc2scnc2c1.[C-]#[N+]c1c(N)ncnc1N[C@@H](C)c1cc2ncc(Cl)n2nc1-c1ccncc1.[C-]#[N+]c1c(N)ncnc1N[C@H](C)c1cc2ncc(Cl)n2nc1-c1ccc2scnc2c1
• InChI: InChI=1S/C22H18ClN9.2C20H14ClN9S.C18H14ClN9/c1-12(29-22-20(25-2)21(24)27-11-28-22)15-9-18-26-10-17(23)32(18)30-19(15)14-5-4-13-6-7-31(3)16(13)8-14;2*1-10(28-20-18(23-2)19(22)25-8-26-20)12-6-16-24-7-15(21)30(16)29-17(12)11-3-4-14-13(5-11)27-9-31-14;1-10(26-18-16(21-2)17(20)24-9-25-18)12-7-14-23-8-13(19)28(14)27-15(12)11-3-5-22-6-4-11/h4-12H,1,3H3,(H3,24,27,28,29);2*3-10H,1H3,(H3,22,25,26,28);3-10H,1H3,(H3,20,24,25,26)/t12-;3*10-/m0100/s1
• InChIKey: UNDVUHXTEHXARG-BHKVFHQNSA-N
• XLogP: 17.69
• TPSA: 437.12 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 34
• Rotatable Bonds: 16
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1731.56
LogP ≤ 5	17.69
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-[(1R)-1-[6-(1,3-benzothiazol-5-yl)-3-chloroimidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[6-(1,3-benzothiazol-5-yl)-3-chloroimidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-(1-methylindol-6-yl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-(3-chloro-6-pyridin-4-ylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyanopyrimidine-4,6-diamine?

The IUPAC name of 4-N-[(1R)-1-[6-(1,3-benzothiazol-5-yl)-3-chloroimidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[6-(1,3-benzothiazol-5-yl)-3-chloroimidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-(1-methylindol-6-yl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-(3-chloro-6-pyridin-4-ylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyanopyrimidine-4,6-diamine (CID 161138840) is 4-N-[(1R)-1-[6-(1,3-benzothiazol-5-yl)-3-chloroimidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[6-(1,3-benzothiazol-5-yl)-3-chloroimidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-(1-methylindol-6-yl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-(3-chloro-6-pyridin-4-ylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyanopyrimidine-4,6-diamine.

What is the SMILES notation for 4-N-[(1R)-1-[6-(1,3-benzothiazol-5-yl)-3-chloroimidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[6-(1,3-benzothiazol-5-yl)-3-chloroimidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-(1-methylindol-6-yl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-(3-chloro-6-pyridin-4-ylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyanopyrimidine-4,6-diamine?

The canonical SMILES for 4-N-[(1R)-1-[6-(1,3-benzothiazol-5-yl)-3-chloroimidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[6-(1,3-benzothiazol-5-yl)-3-chloroimidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-(1-methylindol-6-yl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-(3-chloro-6-pyridin-4-ylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyanopyrimidine-4,6-diamine is [C-]#[N+]c1c(N)ncnc1N[C@@H](C)c1cc2ncc(Cl)n2nc1-c1ccc2ccn(C)c2c1.[C-]#[N+]c1c(N)ncnc1N[C@@H](C)c1cc2ncc(Cl)n2nc1-c1ccc2scnc2c1.[C-]#[N+]c1c(N)ncnc1N[C@@H](C)c1cc2ncc(Cl)n2nc1-c1ccncc1.[C-]#[N+]c1c(N)ncnc1N[C@H](C)c1cc2ncc(Cl)n2nc1-c1ccc2scnc2c1.

What is the InChIKey of 4-N-[(1R)-1-[6-(1,3-benzothiazol-5-yl)-3-chloroimidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[6-(1,3-benzothiazol-5-yl)-3-chloroimidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-(1-methylindol-6-yl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-(3-chloro-6-pyridin-4-ylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyanopyrimidine-4,6-diamine?

The InChIKey is UNDVUHXTEHXARG-BHKVFHQNSA-N. The full InChI is InChI=1S/C22H18ClN9.2C20H14ClN9S.C18H14ClN9/c1-12(29-22-20(25-2)21(24)27-11-28-22)15-9-18-26-10-17(23)32(18)30-19(15)14-5-4-13-6-7-31(3)16(13)8-14;2*1-10(28-20-18(23-2)19(22)25-8-26-20)12-6-16-24-7-15(21)30(16)29-17(12)11-3-4-14-13(5-11)27-9-31-14;1-10(26-18-16(21-2)17(20)24-9-25-18)12-7-14-23-8-13(19)28(14)27-15(12)11-3-5-22-6-4-11/h4-12H,1,3H3,(H3,24,27,28,29);2*3-10H,1H3,(H3,22,25,26,28);3-10H,1H3,(H3,20,24,25,26)/t12-;3*10-/m0100/s1.

What are the key properties of 4-N-[(1R)-1-[6-(1,3-benzothiazol-5-yl)-3-chloroimidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[6-(1,3-benzothiazol-5-yl)-3-chloroimidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-(1-methylindol-6-yl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-(3-chloro-6-pyridin-4-ylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyanopyrimidine-4,6-diamine?

4-N-[(1R)-1-[6-(1,3-benzothiazol-5-yl)-3-chloroimidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[6-(1,3-benzothiazol-5-yl)-3-chloroimidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-(1-methylindol-6-yl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-(3-chloro-6-pyridin-4-ylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyanopyrimidine-4,6-diamine has a molecular weight of 1731.56 g/mol, XLogP of 17.69, 16 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[(1R)-1-[6-(1,3-benzothiazol-5-yl)-3-chloroimidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[6-(1,3-benzothiazol-5-yl)-3-chloroimidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-(1-methylindol-6-yl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-(3-chloro-6-pyridin-4-ylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyanopyrimidine-4,6-diamine is sourced from PubChem (CID 161138840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).