tert-butyl N-[4-[[3-[N'-[4-[bis[(4-methoxyphenyl)methyl]amino]-2-chlorophenyl]carbamimidoyl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate

C45H52ClN9O4 — CID 163375367

About tert-butyl N-[4-[[3-[N'-[4-[bis[(4-methoxyphenyl)methyl]amino]-2-chlorophenyl]carbamimidoyl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate

tert-butyl N-[4-[[3-[N'-[4-[bis[(4-methoxyphenyl)methyl]amino]-2-chlorophenyl]carbamimidoyl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate (PubChem CID 163375367) has the molecular formula C45H52ClN9O4 and a molecular weight of 818.42 g/mol. Its IUPAC name is tert-butyl N-[4-[[3-[N'-[4-[bis[(4-methoxyphenyl)methyl]amino]-2-chlorophenyl]carbamimidoyl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[3-[N'-[4-[bis[(4-methoxyphenyl)methyl]amino]-2-chlorophenyl]carbamimidoyl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate
• PubChem CID: 163375367
• Molecular Formula: C45H52ClN9O4
• Molecular Weight: 818.42 g/mol
• Exact Mass: 817.38
• IUPAC Name: tert-butyl N-[4-[[3-[N'-[4-[bis[(4-methoxyphenyl)methyl]amino]-2-chlorophenyl]carbamimidoyl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2ccc(/N=C(\N)c3cnn4cc(-c5cnn(C)c5)cc4c3NC3CCC(NC(=O)OC(C)(C)C)CC3)c(Cl)c2)cc1
• InChI: InChI=1S/C45H52ClN9O4/c1-45(2,3)59-44(56)51-34-13-11-33(12-14-34)50-42-38(24-49-55-28-31(21-41(42)55)32-23-48-53(4)27-32)43(47)52-40-20-15-35(22-39(40)46)54(25-29-7-16-36(57-5)17-8-29)26-30-9-18-37(58-6)19-10-30/h7-10,15-24,27-28,33-34,50H,11-14,25-26H2,1-6H3,(H2,47,52)(H,51,56)
• InChIKey: FNMAYFMBQQYUIF-UHFFFAOYSA-N
• XLogP: 8.90
• TPSA: 145.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	818.42
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[3-[N'-[4-[bis[(4-methoxyphenyl)methyl]amino]-2-chlorophenyl]carbamimidoyl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[4-[[3-[N'-[4-[bis[(4-methoxyphenyl)methyl]amino]-2-chlorophenyl]carbamimidoyl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate (CID 163375367) is tert-butyl N-[4-[[3-[N'-[4-[bis[(4-methoxyphenyl)methyl]amino]-2-chlorophenyl]carbamimidoyl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[3-[N'-[4-[bis[(4-methoxyphenyl)methyl]amino]-2-chlorophenyl]carbamimidoyl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[3-[N'-[4-[bis[(4-methoxyphenyl)methyl]amino]-2-chlorophenyl]carbamimidoyl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate is COc1ccc(CN(Cc2ccc(OC)cc2)c2ccc(/N=C(\N)c3cnn4cc(-c5cnn(C)c5)cc4c3NC3CCC(NC(=O)OC(C)(C)C)CC3)c(Cl)c2)cc1.

What is the InChIKey of tert-butyl N-[4-[[3-[N'-[4-[bis[(4-methoxyphenyl)methyl]amino]-2-chlorophenyl]carbamimidoyl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate?

The InChIKey is FNMAYFMBQQYUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52ClN9O4/c1-45(2,3)59-44(56)51-34-13-11-33(12-14-34)50-42-38(24-49-55-28-31(21-41(42)55)32-23-48-53(4)27-32)43(47)52-40-20-15-35(22-39(40)46)54(25-29-7-16-36(57-5)17-8-29)26-30-9-18-37(58-6)19-10-30/h7-10,15-24,27-28,33-34,50H,11-14,25-26H2,1-6H3,(H2,47,52)(H,51,56).

What are the key properties of tert-butyl N-[4-[[3-[N'-[4-[bis[(4-methoxyphenyl)methyl]amino]-2-chlorophenyl]carbamimidoyl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate?

tert-butyl N-[4-[[3-[N'-[4-[bis[(4-methoxyphenyl)methyl]amino]-2-chlorophenyl]carbamimidoyl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate has a molecular weight of 818.42 g/mol, XLogP of 8.90, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[3-[N'-[4-[bis[(4-methoxyphenyl)methyl]amino]-2-chlorophenyl]carbamimidoyl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 163375367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).