5-[6-chloro-2-[4-[dimethylamino(hydroxy)methyl]-2-methoxyphenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-ylamino)benzonitrile

C29H29ClN4O4 — CID 139538283

About 5-[6-chloro-2-[4-[dimethylamino(hydroxy)methyl]-2-methoxyphenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-ylamino)benzonitrile

5-[6-chloro-2-[4-[dimethylamino(hydroxy)methyl]-2-methoxyphenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-ylamino)benzonitrile (PubChem CID 139538283) has the molecular formula C29H29ClN4O4 and a molecular weight of 533.03 g/mol. Its IUPAC name is 5-[6-chloro-2-[4-[dimethylamino(hydroxy)methyl]-2-methoxyphenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-ylamino)benzonitrile.

Molecular Properties

• Compound Name: 5-[6-chloro-2-[4-[dimethylamino(hydroxy)methyl]-2-methoxyphenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-ylamino)benzonitrile
• PubChem CID: 139538283
• Molecular Formula: C29H29ClN4O4
• Molecular Weight: 533.03 g/mol
• Exact Mass: 532.19
• IUPAC Name: 5-[6-chloro-2-[4-[dimethylamino(hydroxy)methyl]-2-methoxyphenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-ylamino)benzonitrile
• SMILES: COc1cc(C(O)N(C)C)ccc1-c1cc2ncc(Cl)c(-c3ccc(NC4CCOCC4)c(C#N)c3)c2o1
• InChI: InChI=1S/C29H29ClN4O4/c1-34(2)29(35)18-4-6-21(25(13-18)36-3)26-14-24-28(38-26)27(22(30)16-32-24)17-5-7-23(19(12-17)15-31)33-20-8-10-37-11-9-20/h4-7,12-14,16,20,29,33,35H,8-11H2,1-3H3
• InChIKey: WQMPNGVZMWZEPQ-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 103.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.03
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 5-[6-chloro-2-[4-[dimethylamino(hydroxy)methyl]-2-methoxyphenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-ylamino)benzonitrile?

The IUPAC name of 5-[6-chloro-2-[4-[dimethylamino(hydroxy)methyl]-2-methoxyphenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-ylamino)benzonitrile (CID 139538283) is 5-[6-chloro-2-[4-[dimethylamino(hydroxy)methyl]-2-methoxyphenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-ylamino)benzonitrile.

What is the SMILES notation for 5-[6-chloro-2-[4-[dimethylamino(hydroxy)methyl]-2-methoxyphenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-ylamino)benzonitrile?

The canonical SMILES for 5-[6-chloro-2-[4-[dimethylamino(hydroxy)methyl]-2-methoxyphenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-ylamino)benzonitrile is COc1cc(C(O)N(C)C)ccc1-c1cc2ncc(Cl)c(-c3ccc(NC4CCOCC4)c(C#N)c3)c2o1.

What is the InChIKey of 5-[6-chloro-2-[4-[dimethylamino(hydroxy)methyl]-2-methoxyphenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-ylamino)benzonitrile?

The InChIKey is WQMPNGVZMWZEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O4/c1-34(2)29(35)18-4-6-21(25(13-18)36-3)26-14-24-28(38-26)27(22(30)16-32-24)17-5-7-23(19(12-17)15-31)33-20-8-10-37-11-9-20/h4-7,12-14,16,20,29,33,35H,8-11H2,1-3H3.

What are the key properties of 5-[6-chloro-2-[4-[dimethylamino(hydroxy)methyl]-2-methoxyphenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-ylamino)benzonitrile?

5-[6-chloro-2-[4-[dimethylamino(hydroxy)methyl]-2-methoxyphenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-ylamino)benzonitrile has a molecular weight of 533.03 g/mol, XLogP of 5.84, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-chloro-2-[4-[dimethylamino(hydroxy)methyl]-2-methoxyphenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-ylamino)benzonitrile is sourced from PubChem (CID 139538283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).