[[1-[4-[2-(2-amino-3-pyridinyl)-5-(3-thiomorpholin-4-ylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]amino]-[(2-methylpropan-2-yl)oxy]methanol

C36H41N7O2S — CID 123551647

About [[1-[4-[2-(2-amino-3-pyridinyl)-5-(3-thiomorpholin-4-ylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]amino]-[(2-methylpropan-2-yl)oxy]methanol

[[1-[4-[2-(2-amino-3-pyridinyl)-5-(3-thiomorpholin-4-ylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]amino]-[(2-methylpropan-2-yl)oxy]methanol (PubChem CID 123551647) has the molecular formula C36H41N7O2S and a molecular weight of 635.84 g/mol. Its IUPAC name is [[1-[4-[2-(2-amino-3-pyridinyl)-5-(3-thiomorpholin-4-ylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]amino]-[(2-methylpropan-2-yl)oxy]methanol.

Molecular Properties

• Compound Name: [[1-[4-[2-(2-amino-3-pyridinyl)-5-(3-thiomorpholin-4-ylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]amino]-[(2-methylpropan-2-yl)oxy]methanol
• PubChem CID: 123551647
• Molecular Formula: C36H41N7O2S
• Molecular Weight: 635.84 g/mol
• Exact Mass: 635.30
• IUPAC Name: [[1-[4-[2-(2-amino-3-pyridinyl)-5-(3-thiomorpholin-4-ylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]amino]-[(2-methylpropan-2-yl)oxy]methanol
• SMILES: CC(C)(C)OC(O)NC1(c2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5cccc(N6CCSCC6)c5)nc43)cc2)CCC1
• InChI: InChI=1S/C36H41N7O2S/c1-35(2,3)45-34(44)41-36(16-6-17-36)25-10-12-26(13-11-25)43-32(28-9-5-18-38-31(28)37)40-30-15-14-29(39-33(30)43)24-7-4-8-27(23-24)42-19-21-46-22-20-42/h4-5,7-15,18,23,34,41,44H,6,16-17,19-22H2,1-3H3,(H2,37,38)
• InChIKey: GHFJWMIVPCVVSD-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 114.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.84
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[1-[4-[2-(2-amino-3-pyridinyl)-5-(3-thiomorpholin-4-ylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]amino]-[(2-methylpropan-2-yl)oxy]methanol?

The IUPAC name of [[1-[4-[2-(2-amino-3-pyridinyl)-5-(3-thiomorpholin-4-ylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]amino]-[(2-methylpropan-2-yl)oxy]methanol (CID 123551647) is [[1-[4-[2-(2-amino-3-pyridinyl)-5-(3-thiomorpholin-4-ylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]amino]-[(2-methylpropan-2-yl)oxy]methanol.

What is the SMILES notation for [[1-[4-[2-(2-amino-3-pyridinyl)-5-(3-thiomorpholin-4-ylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]amino]-[(2-methylpropan-2-yl)oxy]methanol?

The canonical SMILES for [[1-[4-[2-(2-amino-3-pyridinyl)-5-(3-thiomorpholin-4-ylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]amino]-[(2-methylpropan-2-yl)oxy]methanol is CC(C)(C)OC(O)NC1(c2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5cccc(N6CCSCC6)c5)nc43)cc2)CCC1.

What is the InChIKey of [[1-[4-[2-(2-amino-3-pyridinyl)-5-(3-thiomorpholin-4-ylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]amino]-[(2-methylpropan-2-yl)oxy]methanol?

The InChIKey is GHFJWMIVPCVVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N7O2S/c1-35(2,3)45-34(44)41-36(16-6-17-36)25-10-12-26(13-11-25)43-32(28-9-5-18-38-31(28)37)40-30-15-14-29(39-33(30)43)24-7-4-8-27(23-24)42-19-21-46-22-20-42/h4-5,7-15,18,23,34,41,44H,6,16-17,19-22H2,1-3H3,(H2,37,38).

What are the key properties of [[1-[4-[2-(2-amino-3-pyridinyl)-5-(3-thiomorpholin-4-ylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]amino]-[(2-methylpropan-2-yl)oxy]methanol?

[[1-[4-[2-(2-amino-3-pyridinyl)-5-(3-thiomorpholin-4-ylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]amino]-[(2-methylpropan-2-yl)oxy]methanol has a molecular weight of 635.84 g/mol, XLogP of 6.34, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[1-[4-[2-(2-amino-3-pyridinyl)-5-(3-thiomorpholin-4-ylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]amino]-[(2-methylpropan-2-yl)oxy]methanol is sourced from PubChem (CID 123551647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).