1-[[4-[4-(7-fluoro-1-methylbenzimidazol-5-yl)oxy-3-methylanilino]pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]-2-methylpropan-2-ol

C26H27FN8O2 — CID 166927966

About 1-[[4-[4-(7-fluoro-1-methylbenzimidazol-5-yl)oxy-3-methylanilino]pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]-2-methylpropan-2-ol

1-[[4-[4-(7-fluoro-1-methylbenzimidazol-5-yl)oxy-3-methylanilino]pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]-2-methylpropan-2-ol (PubChem CID 166927966) has the molecular formula C26H27FN8O2 and a molecular weight of 502.55 g/mol. Its IUPAC name is 1-[[4-[4-(7-fluoro-1-methylbenzimidazol-5-yl)oxy-3-methylanilino]pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]-2-methylpropan-2-ol.

Molecular Properties

• Compound Name: 1-[[4-[4-(7-fluoro-1-methylbenzimidazol-5-yl)oxy-3-methylanilino]pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]-2-methylpropan-2-ol
• PubChem CID: 166927966
• Molecular Formula: C26H27FN8O2
• Molecular Weight: 502.55 g/mol
• Exact Mass: 502.22
• IUPAC Name: 1-[[4-[4-(7-fluoro-1-methylbenzimidazol-5-yl)oxy-3-methylanilino]pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]-2-methylpropan-2-ol
• SMILES: Cc1cc(Nc2ncnc3cnc(N(C)CC(C)(C)O)nc23)ccc1Oc1cc(F)c2c(c1)ncn2C
• InChI: InChI=1S/C26H27FN8O2/c1-15-8-16(6-7-21(15)37-17-9-18(27)23-19(10-17)31-14-35(23)5)32-24-22-20(29-13-30-24)11-28-25(33-22)34(4)12-26(2,3)36/h6-11,13-14,36H,12H2,1-5H3,(H,29,30,32)
• InChIKey: FSZSZGBVMDDRLZ-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 114.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.55
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-(7-fluoro-1-methylbenzimidazol-5-yl)oxy-3-methylanilino]pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]-2-methylpropan-2-ol?

The IUPAC name of 1-[[4-[4-(7-fluoro-1-methylbenzimidazol-5-yl)oxy-3-methylanilino]pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]-2-methylpropan-2-ol (CID 166927966) is 1-[[4-[4-(7-fluoro-1-methylbenzimidazol-5-yl)oxy-3-methylanilino]pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]-2-methylpropan-2-ol.

What is the SMILES notation for 1-[[4-[4-(7-fluoro-1-methylbenzimidazol-5-yl)oxy-3-methylanilino]pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]-2-methylpropan-2-ol?

The canonical SMILES for 1-[[4-[4-(7-fluoro-1-methylbenzimidazol-5-yl)oxy-3-methylanilino]pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]-2-methylpropan-2-ol is Cc1cc(Nc2ncnc3cnc(N(C)CC(C)(C)O)nc23)ccc1Oc1cc(F)c2c(c1)ncn2C.

What is the InChIKey of 1-[[4-[4-(7-fluoro-1-methylbenzimidazol-5-yl)oxy-3-methylanilino]pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]-2-methylpropan-2-ol?

The InChIKey is FSZSZGBVMDDRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN8O2/c1-15-8-16(6-7-21(15)37-17-9-18(27)23-19(10-17)31-14-35(23)5)32-24-22-20(29-13-30-24)11-28-25(33-22)34(4)12-26(2,3)36/h6-11,13-14,36H,12H2,1-5H3,(H,29,30,32).

What are the key properties of 1-[[4-[4-(7-fluoro-1-methylbenzimidazol-5-yl)oxy-3-methylanilino]pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]-2-methylpropan-2-ol?

1-[[4-[4-(7-fluoro-1-methylbenzimidazol-5-yl)oxy-3-methylanilino]pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]-2-methylpropan-2-ol has a molecular weight of 502.55 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[4-(7-fluoro-1-methylbenzimidazol-5-yl)oxy-3-methylanilino]pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]-2-methylpropan-2-ol is sourced from PubChem (CID 166927966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).