3-[6-[2-[[6-[2-(dimethylamino)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-yl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-2-methylbenzimidazol-1-yl]cyclobutan-1-one

C28H30F2N8O — CID 130196947

About 3-[6-[2-[[6-[2-(dimethylamino)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-yl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-2-methylbenzimidazol-1-yl]cyclobutan-1-one

3-[6-[2-[[6-[2-(dimethylamino)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-yl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-2-methylbenzimidazol-1-yl]cyclobutan-1-one (PubChem CID 130196947) has the molecular formula C28H30F2N8O and a molecular weight of 532.60 g/mol. Its IUPAC name is 3-[6-[2-[[6-[2-(dimethylamino)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-yl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-2-methylbenzimidazol-1-yl]cyclobutan-1-one.

Molecular Properties

• Compound Name: 3-[6-[2-[[6-[2-(dimethylamino)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-yl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-2-methylbenzimidazol-1-yl]cyclobutan-1-one
• PubChem CID: 130196947
• Molecular Formula: C28H30F2N8O
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.25
• IUPAC Name: 3-[6-[2-[[6-[2-(dimethylamino)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-yl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-2-methylbenzimidazol-1-yl]cyclobutan-1-one
• SMILES: Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C)C5)ncc3F)cc2n1C1CC(=O)C1
• InChI: InChI=1S/C28H30F2N8O/c1-16-32-27-21(29)10-18(11-24(27)38(16)19-12-20(39)13-19)26-22(30)14-31-28(35-26)34-25-5-4-17-15-37(9-8-36(2)3)7-6-23(17)33-25/h4-5,10-11,14,19H,6-9,12-13,15H2,1-3H3,(H,31,33,34,35)
• InChIKey: LKRPMHIEUYLALP-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 92.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-[[6-[2-(dimethylamino)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-yl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-2-methylbenzimidazol-1-yl]cyclobutan-1-one?

The IUPAC name of 3-[6-[2-[[6-[2-(dimethylamino)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-yl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-2-methylbenzimidazol-1-yl]cyclobutan-1-one (CID 130196947) is 3-[6-[2-[[6-[2-(dimethylamino)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-yl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-2-methylbenzimidazol-1-yl]cyclobutan-1-one.

What is the SMILES notation for 3-[6-[2-[[6-[2-(dimethylamino)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-yl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-2-methylbenzimidazol-1-yl]cyclobutan-1-one?

The canonical SMILES for 3-[6-[2-[[6-[2-(dimethylamino)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-yl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-2-methylbenzimidazol-1-yl]cyclobutan-1-one is Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C)C5)ncc3F)cc2n1C1CC(=O)C1.

What is the InChIKey of 3-[6-[2-[[6-[2-(dimethylamino)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-yl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-2-methylbenzimidazol-1-yl]cyclobutan-1-one?

The InChIKey is LKRPMHIEUYLALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N8O/c1-16-32-27-21(29)10-18(11-24(27)38(16)19-12-20(39)13-19)26-22(30)14-31-28(35-26)34-25-5-4-17-15-37(9-8-36(2)3)7-6-23(17)33-25/h4-5,10-11,14,19H,6-9,12-13,15H2,1-3H3,(H,31,33,34,35).

What are the key properties of 3-[6-[2-[[6-[2-(dimethylamino)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-yl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-2-methylbenzimidazol-1-yl]cyclobutan-1-one?

3-[6-[2-[[6-[2-(dimethylamino)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-yl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-2-methylbenzimidazol-1-yl]cyclobutan-1-one has a molecular weight of 532.60 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[2-[[6-[2-(dimethylamino)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-yl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-2-methylbenzimidazol-1-yl]cyclobutan-1-one is sourced from PubChem (CID 130196947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).