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

C28H30F2N8O — CID 130196800

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

1-[2-[[4-(3-cyclobutyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(dimethylamino)ethanone (PubChem CID 130196800) has the molecular formula C28H30F2N8O and a molecular weight of 532.60 g/mol. Its IUPAC name is 1-[2-[[4-(3-cyclobutyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(dimethylamino)ethanone.

Molecular Properties

• Compound Name: 1-[2-[[4-(3-cyclobutyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(dimethylamino)ethanone
• PubChem CID: 130196800
• Molecular Formula: C28H30F2N8O
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.25
• IUPAC Name: 1-[2-[[4-(3-cyclobutyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(dimethylamino)ethanone
• SMILES: Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C(=O)CN(C)C)C5)ncc3F)cc2n1C1CCC1
• InChI: InChI=1S/C28H30F2N8O/c1-16-32-27-20(29)11-18(12-23(27)38(16)19-5-4-6-19)26-21(30)13-31-28(35-26)34-24-8-7-17-14-37(10-9-22(17)33-24)25(39)15-36(2)3/h7-8,11-13,19H,4-6,9-10,14-15H2,1-3H3,(H,31,33,34,35)
• InChIKey: KPCVCNZJVUSNOC-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 92.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[2-[[4-(3-cyclobutyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(dimethylamino)ethanone (CID 130196800) is 1-[2-[[4-(3-cyclobutyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(dimethylamino)ethanone.

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

The canonical SMILES for 1-[2-[[4-(3-cyclobutyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(dimethylamino)ethanone is Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C(=O)CN(C)C)C5)ncc3F)cc2n1C1CCC1.

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

The InChIKey is KPCVCNZJVUSNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N8O/c1-16-32-27-20(29)11-18(12-23(27)38(16)19-5-4-6-19)26-21(30)13-31-28(35-26)34-24-8-7-17-14-37(10-9-22(17)33-24)25(39)15-36(2)3/h7-8,11-13,19H,4-6,9-10,14-15H2,1-3H3,(H,31,33,34,35).

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

1-[2-[[4-(3-cyclobutyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(dimethylamino)ethanone has a molecular weight of 532.60 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[4-(3-cyclobutyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(dimethylamino)ethanone is sourced from PubChem (CID 130196800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).