6-(2-amino-1-pyrazin-2-ylethenoxy)-N-[5-tert-butyl-1-(4-oxaspiro[2.4]heptan-7-yl)pyrazol-3-yl]-7-chloro-1-methylimidazo[4,5-b]pyridin-2-amine

C26H30ClN9O2 — CID 164558980

About 6-(2-amino-1-pyrazin-2-ylethenoxy)-N-[5-tert-butyl-1-(4-oxaspiro[2.4]heptan-7-yl)pyrazol-3-yl]-7-chloro-1-methylimidazo[4,5-b]pyridin-2-amine

6-(2-amino-1-pyrazin-2-ylethenoxy)-N-[5-tert-butyl-1-(4-oxaspiro[2.4]heptan-7-yl)pyrazol-3-yl]-7-chloro-1-methylimidazo[4,5-b]pyridin-2-amine (PubChem CID 164558980) has the molecular formula C26H30ClN9O2 and a molecular weight of 536.04 g/mol. Its IUPAC name is 6-(2-amino-1-pyrazin-2-ylethenoxy)-N-[5-tert-butyl-1-(4-oxaspiro[2.4]heptan-7-yl)pyrazol-3-yl]-7-chloro-1-methylimidazo[4,5-b]pyridin-2-amine.

Molecular Properties

• Compound Name: 6-(2-amino-1-pyrazin-2-ylethenoxy)-N-[5-tert-butyl-1-(4-oxaspiro[2.4]heptan-7-yl)pyrazol-3-yl]-7-chloro-1-methylimidazo[4,5-b]pyridin-2-amine
• PubChem CID: 164558980
• Molecular Formula: C26H30ClN9O2
• Molecular Weight: 536.04 g/mol
• Exact Mass: 535.22
• IUPAC Name: 6-(2-amino-1-pyrazin-2-ylethenoxy)-N-[5-tert-butyl-1-(4-oxaspiro[2.4]heptan-7-yl)pyrazol-3-yl]-7-chloro-1-methylimidazo[4,5-b]pyridin-2-amine
• SMILES: Cn1c(Nc2cc(C(C)(C)C)n(C3CCOC34CC4)n2)nc2ncc(OC(=CN)c3cnccn3)c(Cl)c21
• InChI: InChI=1S/C26H30ClN9O2/c1-25(2,3)19-11-20(34-36(19)18-5-10-37-26(18)6-7-26)32-24-33-23-22(35(24)4)21(27)17(14-31-23)38-16(12-28)15-13-29-8-9-30-15/h8-9,11-14,18H,5-7,10,28H2,1-4H3,(H,31,32,33,34)
• InChIKey: DHZNSXYQKGILDW-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 130.82 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	536.04
LogP ≤ 5	4.48
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 6-(2-amino-1-pyrazin-2-ylethenoxy)-N-[5-tert-butyl-1-(4-oxaspiro[2.4]heptan-7-yl)pyrazol-3-yl]-7-chloro-1-methylimidazo[4,5-b]pyridin-2-amine?

The IUPAC name of 6-(2-amino-1-pyrazin-2-ylethenoxy)-N-[5-tert-butyl-1-(4-oxaspiro[2.4]heptan-7-yl)pyrazol-3-yl]-7-chloro-1-methylimidazo[4,5-b]pyridin-2-amine (CID 164558980) is 6-(2-amino-1-pyrazin-2-ylethenoxy)-N-[5-tert-butyl-1-(4-oxaspiro[2.4]heptan-7-yl)pyrazol-3-yl]-7-chloro-1-methylimidazo[4,5-b]pyridin-2-amine.

What is the SMILES notation for 6-(2-amino-1-pyrazin-2-ylethenoxy)-N-[5-tert-butyl-1-(4-oxaspiro[2.4]heptan-7-yl)pyrazol-3-yl]-7-chloro-1-methylimidazo[4,5-b]pyridin-2-amine?

The canonical SMILES for 6-(2-amino-1-pyrazin-2-ylethenoxy)-N-[5-tert-butyl-1-(4-oxaspiro[2.4]heptan-7-yl)pyrazol-3-yl]-7-chloro-1-methylimidazo[4,5-b]pyridin-2-amine is Cn1c(Nc2cc(C(C)(C)C)n(C3CCOC34CC4)n2)nc2ncc(OC(=CN)c3cnccn3)c(Cl)c21.

What is the InChIKey of 6-(2-amino-1-pyrazin-2-ylethenoxy)-N-[5-tert-butyl-1-(4-oxaspiro[2.4]heptan-7-yl)pyrazol-3-yl]-7-chloro-1-methylimidazo[4,5-b]pyridin-2-amine?

The InChIKey is DHZNSXYQKGILDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN9O2/c1-25(2,3)19-11-20(34-36(19)18-5-10-37-26(18)6-7-26)32-24-33-23-22(35(24)4)21(27)17(14-31-23)38-16(12-28)15-13-29-8-9-30-15/h8-9,11-14,18H,5-7,10,28H2,1-4H3,(H,31,32,33,34).

What are the key properties of 6-(2-amino-1-pyrazin-2-ylethenoxy)-N-[5-tert-butyl-1-(4-oxaspiro[2.4]heptan-7-yl)pyrazol-3-yl]-7-chloro-1-methylimidazo[4,5-b]pyridin-2-amine?

6-(2-amino-1-pyrazin-2-ylethenoxy)-N-[5-tert-butyl-1-(4-oxaspiro[2.4]heptan-7-yl)pyrazol-3-yl]-7-chloro-1-methylimidazo[4,5-b]pyridin-2-amine has a molecular weight of 536.04 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-amino-1-pyrazin-2-ylethenoxy)-N-[5-tert-butyl-1-(4-oxaspiro[2.4]heptan-7-yl)pyrazol-3-yl]-7-chloro-1-methylimidazo[4,5-b]pyridin-2-amine is sourced from PubChem (CID 164558980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).