1-[3-[3-[[6-(2-amino-1-pyrazin-2-ylethenoxy)-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-tert-butylpyrazol-1-yl]azetidin-1-yl]ethanone

C25H29ClN10O2 — CID 174018703

About 1-[3-[3-[[6-(2-amino-1-pyrazin-2-ylethenoxy)-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-tert-butylpyrazol-1-yl]azetidin-1-yl]ethanone

1-[3-[3-[[6-(2-amino-1-pyrazin-2-ylethenoxy)-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-tert-butylpyrazol-1-yl]azetidin-1-yl]ethanone (PubChem CID 174018703) has the molecular formula C25H29ClN10O2 and a molecular weight of 537.03 g/mol. Its IUPAC name is 1-[3-[3-[[6-(2-amino-1-pyrazin-2-ylethenoxy)-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-tert-butylpyrazol-1-yl]azetidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[3-[[6-(2-amino-1-pyrazin-2-ylethenoxy)-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-tert-butylpyrazol-1-yl]azetidin-1-yl]ethanone
• PubChem CID: 174018703
• Molecular Formula: C25H29ClN10O2
• Molecular Weight: 537.03 g/mol
• Exact Mass: 536.22
• IUPAC Name: 1-[3-[3-[[6-(2-amino-1-pyrazin-2-ylethenoxy)-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-tert-butylpyrazol-1-yl]azetidin-1-yl]ethanone
• SMILES: CC(=O)N1CC(n2nc(Nc3nc4ncc(OC(=CN)c5cnccn5)c(Cl)c4n3C)cc2C(C)(C)C)C1
• InChI: InChI=1S/C25H29ClN10O2/c1-14(37)35-12-15(13-35)36-19(25(2,3)4)8-20(33-36)31-24-32-23-22(34(24)5)21(26)18(11-30-23)38-17(9-27)16-10-28-6-7-29-16/h6-11,15H,12-13,27H2,1-5H3,(H,30,31,32,33)
• InChIKey: WLDMXQHNRBZFNH-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 141.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.03
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[[6-(2-amino-1-pyrazin-2-ylethenoxy)-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-tert-butylpyrazol-1-yl]azetidin-1-yl]ethanone?

The IUPAC name of 1-[3-[3-[[6-(2-amino-1-pyrazin-2-ylethenoxy)-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-tert-butylpyrazol-1-yl]azetidin-1-yl]ethanone (CID 174018703) is 1-[3-[3-[[6-(2-amino-1-pyrazin-2-ylethenoxy)-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-tert-butylpyrazol-1-yl]azetidin-1-yl]ethanone.

What is the SMILES notation for 1-[3-[3-[[6-(2-amino-1-pyrazin-2-ylethenoxy)-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-tert-butylpyrazol-1-yl]azetidin-1-yl]ethanone?

The canonical SMILES for 1-[3-[3-[[6-(2-amino-1-pyrazin-2-ylethenoxy)-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-tert-butylpyrazol-1-yl]azetidin-1-yl]ethanone is CC(=O)N1CC(n2nc(Nc3nc4ncc(OC(=CN)c5cnccn5)c(Cl)c4n3C)cc2C(C)(C)C)C1.

What is the InChIKey of 1-[3-[3-[[6-(2-amino-1-pyrazin-2-ylethenoxy)-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-tert-butylpyrazol-1-yl]azetidin-1-yl]ethanone?

The InChIKey is WLDMXQHNRBZFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN10O2/c1-14(37)35-12-15(13-35)36-19(25(2,3)4)8-20(33-36)31-24-32-23-22(34(24)5)21(26)18(11-30-23)38-17(9-27)16-10-28-6-7-29-16/h6-11,15H,12-13,27H2,1-5H3,(H,30,31,32,33).

What are the key properties of 1-[3-[3-[[6-(2-amino-1-pyrazin-2-ylethenoxy)-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-tert-butylpyrazol-1-yl]azetidin-1-yl]ethanone?

1-[3-[3-[[6-(2-amino-1-pyrazin-2-ylethenoxy)-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-tert-butylpyrazol-1-yl]azetidin-1-yl]ethanone has a molecular weight of 537.03 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[[6-(2-amino-1-pyrazin-2-ylethenoxy)-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-tert-butylpyrazol-1-yl]azetidin-1-yl]ethanone is sourced from PubChem (CID 174018703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).