2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(ethylaminomethyl)-2-pyridinyl]amino]pyrrolo[3,4-b]pyridin-5-ol

C30H29ClFN5O3 — CID 137047573

About 2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(ethylaminomethyl)-2-pyridinyl]amino]pyrrolo[3,4-b]pyridin-5-ol

2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(ethylaminomethyl)-2-pyridinyl]amino]pyrrolo[3,4-b]pyridin-5-ol (PubChem CID 137047573) has the molecular formula C30H29ClFN5O3 and a molecular weight of 562.05 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(ethylaminomethyl)-2-pyridinyl]amino]pyrrolo[3,4-b]pyridin-5-ol.

Molecular Properties

• Compound Name: 2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(ethylaminomethyl)-2-pyridinyl]amino]pyrrolo[3,4-b]pyridin-5-ol
• PubChem CID: 137047573
• Molecular Formula: C30H29ClFN5O3
• Molecular Weight: 562.05 g/mol
• Exact Mass: 561.19
• IUPAC Name: 2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(ethylaminomethyl)-2-pyridinyl]amino]pyrrolo[3,4-b]pyridin-5-ol
• SMILES: CCNCc1ccc(Nc2cc(-c3c(F)cccc3Cl)nc3cn(Cc4ccc(OC)cc4OC)c(O)c23)nc1
• InChI: InChI=1S/C30H29ClFN5O3/c1-4-33-14-18-8-11-27(34-15-18)36-24-13-23(28-21(31)6-5-7-22(28)32)35-25-17-37(30(38)29(24)25)16-19-9-10-20(39-2)12-26(19)40-3/h5-13,15,17,33,38H,4,14,16H2,1-3H3,(H,34,36)
• InChIKey: RMRXIRDCSBPISF-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 93.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.05
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(ethylaminomethyl)-2-pyridinyl]amino]pyrrolo[3,4-b]pyridin-5-ol?

The IUPAC name of 2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(ethylaminomethyl)-2-pyridinyl]amino]pyrrolo[3,4-b]pyridin-5-ol (CID 137047573) is 2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(ethylaminomethyl)-2-pyridinyl]amino]pyrrolo[3,4-b]pyridin-5-ol.

What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(ethylaminomethyl)-2-pyridinyl]amino]pyrrolo[3,4-b]pyridin-5-ol?

The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(ethylaminomethyl)-2-pyridinyl]amino]pyrrolo[3,4-b]pyridin-5-ol is CCNCc1ccc(Nc2cc(-c3c(F)cccc3Cl)nc3cn(Cc4ccc(OC)cc4OC)c(O)c23)nc1.

What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(ethylaminomethyl)-2-pyridinyl]amino]pyrrolo[3,4-b]pyridin-5-ol?

The InChIKey is RMRXIRDCSBPISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClFN5O3/c1-4-33-14-18-8-11-27(34-15-18)36-24-13-23(28-21(31)6-5-7-22(28)32)35-25-17-37(30(38)29(24)25)16-19-9-10-20(39-2)12-26(19)40-3/h5-13,15,17,33,38H,4,14,16H2,1-3H3,(H,34,36).

What are the key properties of 2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(ethylaminomethyl)-2-pyridinyl]amino]pyrrolo[3,4-b]pyridin-5-ol?

2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(ethylaminomethyl)-2-pyridinyl]amino]pyrrolo[3,4-b]pyridin-5-ol has a molecular weight of 562.05 g/mol, XLogP of 6.51, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(ethylaminomethyl)-2-pyridinyl]amino]pyrrolo[3,4-b]pyridin-5-ol is sourced from PubChem (CID 137047573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).