tert-butyl N-[[6-[[5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(methylcarbamoyl)pyridazin-3-yl]amino]-3-pyridinyl]methyl]carbamate

C27H32N10O4 — CID 169087135

About tert-butyl N-[[6-[[5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(methylcarbamoyl)pyridazin-3-yl]amino]-3-pyridinyl]methyl]carbamate

tert-butyl N-[[6-[[5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(methylcarbamoyl)pyridazin-3-yl]amino]-3-pyridinyl]methyl]carbamate (PubChem CID 169087135) has the molecular formula C27H32N10O4 and a molecular weight of 560.62 g/mol. Its IUPAC name is tert-butyl N-[[6-[[5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(methylcarbamoyl)pyridazin-3-yl]amino]-3-pyridinyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[6-[[5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(methylcarbamoyl)pyridazin-3-yl]amino]-3-pyridinyl]methyl]carbamate
• PubChem CID: 169087135
• Molecular Formula: C27H32N10O4
• Molecular Weight: 560.62 g/mol
• Exact Mass: 560.26
• IUPAC Name: tert-butyl N-[[6-[[5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(methylcarbamoyl)pyridazin-3-yl]amino]-3-pyridinyl]methyl]carbamate
• SMILES: CNC(=O)c1nnc(Nc2ccc(CNC(=O)OC(C)(C)C)cn2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
• InChI: InChI=1S/C27H32N10O4/c1-27(2,3)41-26(39)30-14-16-10-11-20(29-13-16)33-21-12-19(22(35-34-21)25(38)28-4)32-18-9-7-8-17(23(18)40-6)24-31-15-37(5)36-24/h7-13,15H,14H2,1-6H3,(H,28,38)(H,30,39)(H2,29,32,33,34)
• InChIKey: SOSDGRQETMBBMT-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 170.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.62
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-[[5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(methylcarbamoyl)pyridazin-3-yl]amino]-3-pyridinyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[6-[[5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(methylcarbamoyl)pyridazin-3-yl]amino]-3-pyridinyl]methyl]carbamate (CID 169087135) is tert-butyl N-[[6-[[5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(methylcarbamoyl)pyridazin-3-yl]amino]-3-pyridinyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[6-[[5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(methylcarbamoyl)pyridazin-3-yl]amino]-3-pyridinyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[6-[[5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(methylcarbamoyl)pyridazin-3-yl]amino]-3-pyridinyl]methyl]carbamate is CNC(=O)c1nnc(Nc2ccc(CNC(=O)OC(C)(C)C)cn2)cc1Nc1cccc(-c2ncn(C)n2)c1OC.

What is the InChIKey of tert-butyl N-[[6-[[5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(methylcarbamoyl)pyridazin-3-yl]amino]-3-pyridinyl]methyl]carbamate?

The InChIKey is SOSDGRQETMBBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N10O4/c1-27(2,3)41-26(39)30-14-16-10-11-20(29-13-16)33-21-12-19(22(35-34-21)25(38)28-4)32-18-9-7-8-17(23(18)40-6)24-31-15-37(5)36-24/h7-13,15H,14H2,1-6H3,(H,28,38)(H,30,39)(H2,29,32,33,34).

What are the key properties of tert-butyl N-[[6-[[5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(methylcarbamoyl)pyridazin-3-yl]amino]-3-pyridinyl]methyl]carbamate?

tert-butyl N-[[6-[[5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(methylcarbamoyl)pyridazin-3-yl]amino]-3-pyridinyl]methyl]carbamate has a molecular weight of 560.62 g/mol, XLogP of 3.55, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[6-[[5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(methylcarbamoyl)pyridazin-3-yl]amino]-3-pyridinyl]methyl]carbamate is sourced from PubChem (CID 169087135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).