3-[[6-(2-amino-1-pyrazin-2-ylethenoxy)-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-cyclopropyl-1-[(3R)-oxan-3-yl]pyridin-2-one

C26H27ClN8O3 — CID 174018695

About 3-[[6-(2-amino-1-pyrazin-2-ylethenoxy)-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-cyclopropyl-1-[(3R)-oxan-3-yl]pyridin-2-one

3-[[6-(2-amino-1-pyrazin-2-ylethenoxy)-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-cyclopropyl-1-[(3R)-oxan-3-yl]pyridin-2-one (PubChem CID 174018695) has the molecular formula C26H27ClN8O3 and a molecular weight of 535.01 g/mol. Its IUPAC name is 3-[[6-(2-amino-1-pyrazin-2-ylethenoxy)-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-cyclopropyl-1-[(3R)-oxan-3-yl]pyridin-2-one.

Molecular Properties

• Compound Name: 3-[[6-(2-amino-1-pyrazin-2-ylethenoxy)-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-cyclopropyl-1-[(3R)-oxan-3-yl]pyridin-2-one
• PubChem CID: 174018695
• Molecular Formula: C26H27ClN8O3
• Molecular Weight: 535.01 g/mol
• Exact Mass: 534.19
• IUPAC Name: 3-[[6-(2-amino-1-pyrazin-2-ylethenoxy)-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-cyclopropyl-1-[(3R)-oxan-3-yl]pyridin-2-one
• SMILES: Cn1c(Nc2cc(C3CC3)cn([C@@H]3CCCOC3)c2=O)nc2ncc(OC(=CN)c3cnccn3)c(Cl)c21
• InChI: InChI=1S/C26H27ClN8O3/c1-34-23-22(27)21(38-20(10-28)19-11-29-6-7-30-19)12-31-24(23)33-26(34)32-18-9-16(15-4-5-15)13-35(25(18)36)17-3-2-8-37-14-17/h6-7,9-13,15,17H,2-5,8,14,28H2,1H3,(H,31,32,33)/t17-/m1/s1
• InChIKey: IZVCMWNLEWKRGJ-QGZVFWFLSA-N
• XLogP: 3.88
• TPSA: 135.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.01
LogP ≤ 5	3.88
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 3-[[6-(2-amino-1-pyrazin-2-ylethenoxy)-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-cyclopropyl-1-[(3R)-oxan-3-yl]pyridin-2-one?

The IUPAC name of 3-[[6-(2-amino-1-pyrazin-2-ylethenoxy)-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-cyclopropyl-1-[(3R)-oxan-3-yl]pyridin-2-one (CID 174018695) is 3-[[6-(2-amino-1-pyrazin-2-ylethenoxy)-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-cyclopropyl-1-[(3R)-oxan-3-yl]pyridin-2-one.

What is the SMILES notation for 3-[[6-(2-amino-1-pyrazin-2-ylethenoxy)-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-cyclopropyl-1-[(3R)-oxan-3-yl]pyridin-2-one?

The canonical SMILES for 3-[[6-(2-amino-1-pyrazin-2-ylethenoxy)-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-cyclopropyl-1-[(3R)-oxan-3-yl]pyridin-2-one is Cn1c(Nc2cc(C3CC3)cn([C@@H]3CCCOC3)c2=O)nc2ncc(OC(=CN)c3cnccn3)c(Cl)c21.

What is the InChIKey of 3-[[6-(2-amino-1-pyrazin-2-ylethenoxy)-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-cyclopropyl-1-[(3R)-oxan-3-yl]pyridin-2-one?

The InChIKey is IZVCMWNLEWKRGJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H27ClN8O3/c1-34-23-22(27)21(38-20(10-28)19-11-29-6-7-30-19)12-31-24(23)33-26(34)32-18-9-16(15-4-5-15)13-35(25(18)36)17-3-2-8-37-14-17/h6-7,9-13,15,17H,2-5,8,14,28H2,1H3,(H,31,32,33)/t17-/m1/s1.

What are the key properties of 3-[[6-(2-amino-1-pyrazin-2-ylethenoxy)-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-cyclopropyl-1-[(3R)-oxan-3-yl]pyridin-2-one?

3-[[6-(2-amino-1-pyrazin-2-ylethenoxy)-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-cyclopropyl-1-[(3R)-oxan-3-yl]pyridin-2-one has a molecular weight of 535.01 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-(2-amino-1-pyrazin-2-ylethenoxy)-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-cyclopropyl-1-[(3R)-oxan-3-yl]pyridin-2-one is sourced from PubChem (CID 174018695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).