[2-chloro-4-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl] N-tert-butyl-N-methylcarbamate

C27H27ClN8O3 — CID 90986821

About [2-chloro-4-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl] N-tert-butyl-N-methylcarbamate

[2-chloro-4-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl] N-tert-butyl-N-methylcarbamate (PubChem CID 90986821) has the molecular formula C27H27ClN8O3 and a molecular weight of 547.02 g/mol. Its IUPAC name is [2-chloro-4-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl] N-tert-butyl-N-methylcarbamate.

Molecular Properties

• Compound Name: [2-chloro-4-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl] N-tert-butyl-N-methylcarbamate
• PubChem CID: 90986821
• Molecular Formula: C27H27ClN8O3
• Molecular Weight: 547.02 g/mol
• Exact Mass: 546.19
• IUPAC Name: [2-chloro-4-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl] N-tert-butyl-N-methylcarbamate
• SMILES: COc1cnc2c(NCc3nnc4ccc(-c5ccc(OC(=O)N(C)C(C)(C)C)c(Cl)c5)nn34)ccnc2c1
• InChI: InChI=1S/C27H27ClN8O3/c1-27(2,3)35(4)26(37)39-22-8-6-16(12-18(22)28)19-7-9-23-32-33-24(36(23)34-19)15-30-20-10-11-29-21-13-17(38-5)14-31-25(20)21/h6-14H,15H2,1-5H3,(H,29,30)
• InChIKey: JOLQABKTYJHPRE-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 119.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.02
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl] N-tert-butyl-N-methylcarbamate?

The IUPAC name of [2-chloro-4-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl] N-tert-butyl-N-methylcarbamate (CID 90986821) is [2-chloro-4-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl] N-tert-butyl-N-methylcarbamate.

What is the SMILES notation for [2-chloro-4-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl] N-tert-butyl-N-methylcarbamate?

The canonical SMILES for [2-chloro-4-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl] N-tert-butyl-N-methylcarbamate is COc1cnc2c(NCc3nnc4ccc(-c5ccc(OC(=O)N(C)C(C)(C)C)c(Cl)c5)nn34)ccnc2c1.

What is the InChIKey of [2-chloro-4-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl] N-tert-butyl-N-methylcarbamate?

The InChIKey is JOLQABKTYJHPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN8O3/c1-27(2,3)35(4)26(37)39-22-8-6-16(12-18(22)28)19-7-9-23-32-33-24(36(23)34-19)15-30-20-10-11-29-21-13-17(38-5)14-31-25(20)21/h6-14H,15H2,1-5H3,(H,29,30).

What are the key properties of [2-chloro-4-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl] N-tert-butyl-N-methylcarbamate?

[2-chloro-4-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl] N-tert-butyl-N-methylcarbamate has a molecular weight of 547.02 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-4-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl] N-tert-butyl-N-methylcarbamate is sourced from PubChem (CID 90986821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).