5-ethyl-6-fluoro-4-[8-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

C28H22F2N6O2 — CID 167120259

About 5-ethyl-6-fluoro-4-[8-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

5-ethyl-6-fluoro-4-[8-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 167120259) has the molecular formula C28H22F2N6O2 and a molecular weight of 512.52 g/mol. Its IUPAC name is 5-ethyl-6-fluoro-4-[8-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-ethyl-6-fluoro-4-[8-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• PubChem CID: 167120259
• Molecular Formula: C28H22F2N6O2
• Molecular Weight: 512.52 g/mol
• Exact Mass: 512.18
• IUPAC Name: 5-ethyl-6-fluoro-4-[8-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3ncc4c(NCc5c[nH]c6ncccc56)nc(OC)nc4c3F)c12
• InChI: InChI=1S/C28H22F2N6O2/c1-3-17-21(29)7-6-14-9-16(37)10-19(22(14)17)24-23(30)25-20(13-32-24)27(36-28(35-25)38-2)34-12-15-11-33-26-18(15)5-4-8-31-26/h4-11,13,37H,3,12H2,1-2H3,(H,31,33)(H,34,35,36)
• InChIKey: OMNHRIACFQQDLG-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 108.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.52
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-fluoro-4-[8-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The IUPAC name of 5-ethyl-6-fluoro-4-[8-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 167120259) is 5-ethyl-6-fluoro-4-[8-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 5-ethyl-6-fluoro-4-[8-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The canonical SMILES for 5-ethyl-6-fluoro-4-[8-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(NCc5c[nH]c6ncccc56)nc(OC)nc4c3F)c12.

What is the InChIKey of 5-ethyl-6-fluoro-4-[8-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The InChIKey is OMNHRIACFQQDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F2N6O2/c1-3-17-21(29)7-6-14-9-16(37)10-19(22(14)17)24-23(30)25-20(13-32-24)27(36-28(35-25)38-2)34-12-15-11-33-26-18(15)5-4-8-31-26/h4-11,13,37H,3,12H2,1-2H3,(H,31,33)(H,34,35,36).

What are the key properties of 5-ethyl-6-fluoro-4-[8-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

5-ethyl-6-fluoro-4-[8-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 512.52 g/mol, XLogP of 5.89, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-6-fluoro-4-[8-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 167120259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).