6-ethyl-N-[5-fluoro-4-(1,1,6-trimethyl-2,3-dihydropyrrolo[1,2-b]indazol-8-yl)pyrimidin-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine;1-[2-[[5-fluoro-4-(1,1,6-trimethyl-2,3-dihydropyrrolo[1,2-b]indazol-8-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-hydroxyethanone

C54H58F2N14O2 — CID 159299229

About 6-ethyl-N-[5-fluoro-4-(1,1,6-trimethyl-2,3-dihydropyrrolo[1,2-b]indazol-8-yl)pyrimidin-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine;1-[2-[[5-fluoro-4-(1,1,6-trimethyl-2,3-dihydropyrrolo[1,2-b]indazol-8-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-hydroxyethanone

6-ethyl-N-[5-fluoro-4-(1,1,6-trimethyl-2,3-dihydropyrrolo[1,2-b]indazol-8-yl)pyrimidin-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine;1-[2-[[5-fluoro-4-(1,1,6-trimethyl-2,3-dihydropyrrolo[1,2-b]indazol-8-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-hydroxyethanone (PubChem CID 159299229) has the molecular formula C54H58F2N14O2 and a molecular weight of 973.15 g/mol. Its IUPAC name is 6-ethyl-N-[5-fluoro-4-(1,1,6-trimethyl-2,3-dihydropyrrolo[1,2-b]indazol-8-yl)pyrimidin-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine;1-[2-[[5-fluoro-4-(1,1,6-trimethyl-2,3-dihydropyrrolo[1,2-b]indazol-8-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-hydroxyethanone.

Molecular Properties

• Compound Name: 6-ethyl-N-[5-fluoro-4-(1,1,6-trimethyl-2,3-dihydropyrrolo[1,2-b]indazol-8-yl)pyrimidin-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine;1-[2-[[5-fluoro-4-(1,1,6-trimethyl-2,3-dihydropyrrolo[1,2-b]indazol-8-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-hydroxyethanone
• PubChem CID: 159299229
• Molecular Formula: C54H58F2N14O2
• Molecular Weight: 973.15 g/mol
• Exact Mass: 972.48
• IUPAC Name: 6-ethyl-N-[5-fluoro-4-(1,1,6-trimethyl-2,3-dihydropyrrolo[1,2-b]indazol-8-yl)pyrimidin-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine;1-[2-[[5-fluoro-4-(1,1,6-trimethyl-2,3-dihydropyrrolo[1,2-b]indazol-8-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-hydroxyethanone
• SMILES: CCN1CCc2nc(Nc3ncc(F)c(-c4cc(C)c5nn6c(c5c4)C(C)(C)CC6)n3)ccc2C1.Cc1cc(-c2nc(Nc3ccc4c(n3)CCN(C(=O)CO)C4)ncc2F)cc2c3n(nc12)CCC3(C)C
• InChI: InChI=1S/C27H28FN7O2.C27H30FN7/c1-15-10-17(11-18-23(15)33-35-9-7-27(2,3)25(18)35)24-19(28)12-29-26(32-24)31-21-5-4-16-13-34(22(37)14-36)8-6-20(16)30-21;1-5-34-10-8-21-17(15-34)6-7-22(30-21)31-26-29-14-20(28)24(32-26)18-12-16(2)23-19(13-18)25-27(3,4)9-11-35(25)33-23/h4-5,10-12,36H,6-9,13-14H2,1-3H3,(H,29,30,31,32);6-7,12-14H,5,8-11,15H2,1-4H3,(H,29,30,31,32)
• InChIKey: LBCPTVVCSXQBEI-UHFFFAOYSA-N
• XLogP: 8.78
• TPSA: 180.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	973.15
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-N-[5-fluoro-4-(1,1,6-trimethyl-2,3-dihydropyrrolo[1,2-b]indazol-8-yl)pyrimidin-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine;1-[2-[[5-fluoro-4-(1,1,6-trimethyl-2,3-dihydropyrrolo[1,2-b]indazol-8-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-hydroxyethanone?

The IUPAC name of 6-ethyl-N-[5-fluoro-4-(1,1,6-trimethyl-2,3-dihydropyrrolo[1,2-b]indazol-8-yl)pyrimidin-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine;1-[2-[[5-fluoro-4-(1,1,6-trimethyl-2,3-dihydropyrrolo[1,2-b]indazol-8-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-hydroxyethanone (CID 159299229) is 6-ethyl-N-[5-fluoro-4-(1,1,6-trimethyl-2,3-dihydropyrrolo[1,2-b]indazol-8-yl)pyrimidin-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine;1-[2-[[5-fluoro-4-(1,1,6-trimethyl-2,3-dihydropyrrolo[1,2-b]indazol-8-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-hydroxyethanone.

What is the SMILES notation for 6-ethyl-N-[5-fluoro-4-(1,1,6-trimethyl-2,3-dihydropyrrolo[1,2-b]indazol-8-yl)pyrimidin-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine;1-[2-[[5-fluoro-4-(1,1,6-trimethyl-2,3-dihydropyrrolo[1,2-b]indazol-8-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-hydroxyethanone?

The canonical SMILES for 6-ethyl-N-[5-fluoro-4-(1,1,6-trimethyl-2,3-dihydropyrrolo[1,2-b]indazol-8-yl)pyrimidin-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine;1-[2-[[5-fluoro-4-(1,1,6-trimethyl-2,3-dihydropyrrolo[1,2-b]indazol-8-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-hydroxyethanone is CCN1CCc2nc(Nc3ncc(F)c(-c4cc(C)c5nn6c(c5c4)C(C)(C)CC6)n3)ccc2C1.Cc1cc(-c2nc(Nc3ccc4c(n3)CCN(C(=O)CO)C4)ncc2F)cc2c3n(nc12)CCC3(C)C.

What is the InChIKey of 6-ethyl-N-[5-fluoro-4-(1,1,6-trimethyl-2,3-dihydropyrrolo[1,2-b]indazol-8-yl)pyrimidin-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine;1-[2-[[5-fluoro-4-(1,1,6-trimethyl-2,3-dihydropyrrolo[1,2-b]indazol-8-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-hydroxyethanone?

The InChIKey is LBCPTVVCSXQBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O2.C27H30FN7/c1-15-10-17(11-18-23(15)33-35-9-7-27(2,3)25(18)35)24-19(28)12-29-26(32-24)31-21-5-4-16-13-34(22(37)14-36)8-6-20(16)30-21;1-5-34-10-8-21-17(15-34)6-7-22(30-21)31-26-29-14-20(28)24(32-26)18-12-16(2)23-19(13-18)25-27(3,4)9-11-35(25)33-23/h4-5,10-12,36H,6-9,13-14H2,1-3H3,(H,29,30,31,32);6-7,12-14H,5,8-11,15H2,1-4H3,(H,29,30,31,32).

What are the key properties of 6-ethyl-N-[5-fluoro-4-(1,1,6-trimethyl-2,3-dihydropyrrolo[1,2-b]indazol-8-yl)pyrimidin-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine;1-[2-[[5-fluoro-4-(1,1,6-trimethyl-2,3-dihydropyrrolo[1,2-b]indazol-8-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-hydroxyethanone?

6-ethyl-N-[5-fluoro-4-(1,1,6-trimethyl-2,3-dihydropyrrolo[1,2-b]indazol-8-yl)pyrimidin-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine;1-[2-[[5-fluoro-4-(1,1,6-trimethyl-2,3-dihydropyrrolo[1,2-b]indazol-8-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-hydroxyethanone has a molecular weight of 973.15 g/mol, XLogP of 8.78, 8 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-ethyl-N-[5-fluoro-4-(1,1,6-trimethyl-2,3-dihydropyrrolo[1,2-b]indazol-8-yl)pyrimidin-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine;1-[2-[[5-fluoro-4-(1,1,6-trimethyl-2,3-dihydropyrrolo[1,2-b]indazol-8-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-hydroxyethanone is sourced from PubChem (CID 159299229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).