2-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methylamino]ethanol

C29H36F2N8O — CID 130196902

About 2-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methylamino]ethanol

2-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methylamino]ethanol (PubChem CID 130196902) has the molecular formula C29H36F2N8O and a molecular weight of 550.66 g/mol. Its IUPAC name is 2-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methylamino]ethanol.

Molecular Properties

• Compound Name: 2-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methylamino]ethanol
• PubChem CID: 130196902
• Molecular Formula: C29H36F2N8O
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.30
• IUPAC Name: 2-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methylamino]ethanol
• SMILES: Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)CCO)C5)ncc3F)cc2n1C(C)(C)C
• InChI: InChI=1S/C29H36F2N8O/c1-18-33-27-21(30)14-20(15-24(27)39(18)29(2,3)4)26-22(31)16-32-28(36-26)35-25-7-6-19-17-38(9-8-23(19)34-25)11-10-37(5)12-13-40/h6-7,14-16,40H,8-13,17H2,1-5H3,(H,32,34,35,36)
• InChIKey: GIOKUJORFDKSSG-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 95.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methylamino]ethanol (CID 130196902) is 2-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methylamino]ethanol.

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

The canonical SMILES for 2-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methylamino]ethanol is Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)CCO)C5)ncc3F)cc2n1C(C)(C)C.

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

The InChIKey is GIOKUJORFDKSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F2N8O/c1-18-33-27-21(30)14-20(15-24(27)39(18)29(2,3)4)26-22(31)16-32-28(36-26)35-25-7-6-19-17-38(9-8-23(19)34-25)11-10-37(5)12-13-40/h6-7,14-16,40H,8-13,17H2,1-5H3,(H,32,34,35,36).

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

2-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methylamino]ethanol has a molecular weight of 550.66 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methylamino]ethanol is sourced from PubChem (CID 130196902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).