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

C31H26Cl2FN5O3 — CID 155379586

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

(3R,4R)-4-[[4-[2-chloro-3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methylamino]oxolan-3-ol (PubChem CID 155379586) has the molecular formula C31H26Cl2FN5O3 and a molecular weight of 606.49 g/mol. Its IUPAC name is (3R,4R)-4-[[4-[2-chloro-3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methylamino]oxolan-3-ol.

Molecular Properties

• Compound Name: (3R,4R)-4-[[4-[2-chloro-3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methylamino]oxolan-3-ol
• PubChem CID: 155379586
• Molecular Formula: C31H26Cl2FN5O3
• Molecular Weight: 606.49 g/mol
• Exact Mass: 605.14
• IUPAC Name: (3R,4R)-4-[[4-[2-chloro-3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methylamino]oxolan-3-ol
• SMILES: COc1cc(-c2cccc(-c3cccc(Nc4nccc5nccnc45)c3Cl)c2Cl)cc(F)c1CN[C@@H]1COC[C@@H]1O
• InChI: InChI=1S/C31H26Cl2FN5O3/c1-41-27-13-17(12-22(34)21(27)14-38-25-15-42-16-26(25)40)18-4-2-5-19(28(18)32)20-6-3-7-23(29(20)33)39-31-30-24(8-9-37-31)35-10-11-36-30/h2-13,25-26,38,40H,14-16H2,1H3,(H,37,39)/t25-,26+/m1/s1
• InChIKey: NHPWNMDAFIZCAB-FTJBHMTQSA-N
• XLogP: 6.41
• TPSA: 101.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.49
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (3R,4R)-4-[[4-[2-chloro-3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methylamino]oxolan-3-ol (CID 155379586) is (3R,4R)-4-[[4-[2-chloro-3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methylamino]oxolan-3-ol.

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

The canonical SMILES for (3R,4R)-4-[[4-[2-chloro-3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methylamino]oxolan-3-ol is COc1cc(-c2cccc(-c3cccc(Nc4nccc5nccnc45)c3Cl)c2Cl)cc(F)c1CN[C@@H]1COC[C@@H]1O.

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

The InChIKey is NHPWNMDAFIZCAB-FTJBHMTQSA-N. The full InChI is InChI=1S/C31H26Cl2FN5O3/c1-41-27-13-17(12-22(34)21(27)14-38-25-15-42-16-26(25)40)18-4-2-5-19(28(18)32)20-6-3-7-23(29(20)33)39-31-30-24(8-9-37-31)35-10-11-36-30/h2-13,25-26,38,40H,14-16H2,1H3,(H,37,39)/t25-,26+/m1/s1.

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

(3R,4R)-4-[[4-[2-chloro-3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methylamino]oxolan-3-ol has a molecular weight of 606.49 g/mol, XLogP of 6.41, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-4-[[4-[2-chloro-3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methylamino]oxolan-3-ol is sourced from PubChem (CID 155379586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).