3-[[4-[3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methylamino]-2,2-dimethylpropanamide

C33H32ClFN6O2 — CID 155288490

About 3-[[4-[3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methylamino]-2,2-dimethylpropanamide

3-[[4-[3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methylamino]-2,2-dimethylpropanamide (PubChem CID 155288490) has the molecular formula C33H32ClFN6O2 and a molecular weight of 599.11 g/mol. Its IUPAC name is 3-[[4-[3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methylamino]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: 3-[[4-[3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methylamino]-2,2-dimethylpropanamide
• PubChem CID: 155288490
• Molecular Formula: C33H32ClFN6O2
• Molecular Weight: 599.11 g/mol
• Exact Mass: 598.23
• IUPAC Name: 3-[[4-[3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methylamino]-2,2-dimethylpropanamide
• SMILES: COc1cc(-c2cccc(-c3cccc(Nc4nccc5nccnc45)c3Cl)c2C)cc(F)c1CNCC(C)(C)C(N)=O
• InChI: InChI=1S/C33H32ClFN6O2/c1-19-21(20-15-25(35)24(28(16-20)43-4)17-37-18-33(2,3)32(36)42)7-5-8-22(19)23-9-6-10-26(29(23)34)41-31-30-27(11-12-40-31)38-13-14-39-30/h5-16,37H,17-18H2,1-4H3,(H2,36,42)(H,40,41)
• InChIKey: ONVSLPXWZLPLNZ-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 115.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.11
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methylamino]-2,2-dimethylpropanamide?

The IUPAC name of 3-[[4-[3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methylamino]-2,2-dimethylpropanamide (CID 155288490) is 3-[[4-[3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methylamino]-2,2-dimethylpropanamide.

What is the SMILES notation for 3-[[4-[3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methylamino]-2,2-dimethylpropanamide?

The canonical SMILES for 3-[[4-[3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methylamino]-2,2-dimethylpropanamide is COc1cc(-c2cccc(-c3cccc(Nc4nccc5nccnc45)c3Cl)c2C)cc(F)c1CNCC(C)(C)C(N)=O.

What is the InChIKey of 3-[[4-[3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methylamino]-2,2-dimethylpropanamide?

The InChIKey is ONVSLPXWZLPLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClFN6O2/c1-19-21(20-15-25(35)24(28(16-20)43-4)17-37-18-33(2,3)32(36)42)7-5-8-22(19)23-9-6-10-26(29(23)34)41-31-30-27(11-12-40-31)38-13-14-39-30/h5-16,37H,17-18H2,1-4H3,(H2,36,42)(H,40,41).

What are the key properties of 3-[[4-[3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methylamino]-2,2-dimethylpropanamide?

3-[[4-[3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methylamino]-2,2-dimethylpropanamide has a molecular weight of 599.11 g/mol, XLogP of 6.81, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methylamino]-2,2-dimethylpropanamide is sourced from PubChem (CID 155288490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).