(1R,4R,5R)-2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-2-azabicyclo[2.2.1]heptan-5-ol

C27H26N8O2 — CID 167318825

About (1R,4R,5R)-2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-2-azabicyclo[2.2.1]heptan-5-ol

(1R,4R,5R)-2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-2-azabicyclo[2.2.1]heptan-5-ol (PubChem CID 167318825) has the molecular formula C27H26N8O2 and a molecular weight of 494.56 g/mol. Its IUPAC name is (1R,4R,5R)-2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-2-azabicyclo[2.2.1]heptan-5-ol.

Molecular Properties

• Compound Name: (1R,4R,5R)-2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-2-azabicyclo[2.2.1]heptan-5-ol
• PubChem CID: 167318825
• Molecular Formula: C27H26N8O2
• Molecular Weight: 494.56 g/mol
• Exact Mass: 494.22
• IUPAC Name: (1R,4R,5R)-2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-2-azabicyclo[2.2.1]heptan-5-ol
• SMILES: Cc1cc(Nc2ncnc3cnc(N4C[C@H]5C[C@@H]4C[C@H]5O)nc23)ccc1Oc1ccc2c(c1)ncn2C
• InChI: InChI=1S/C27H26N8O2/c1-15-7-17(3-6-24(15)37-19-4-5-22-20(10-19)31-14-34(22)2)32-26-25-21(29-13-30-26)11-28-27(33-25)35-12-16-8-18(35)9-23(16)36/h3-7,10-11,13-14,16,18,23,36H,8-9,12H2,1-2H3,(H,29,30,32)/t16-,18-,23-/m1/s1
• InChIKey: WUWXTALSIQDITA-JTUHZDRVSA-N
• XLogP: 4.11
• TPSA: 114.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.56
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R)-2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-2-azabicyclo[2.2.1]heptan-5-ol?

The IUPAC name of (1R,4R,5R)-2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-2-azabicyclo[2.2.1]heptan-5-ol (CID 167318825) is (1R,4R,5R)-2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-2-azabicyclo[2.2.1]heptan-5-ol.

What is the SMILES notation for (1R,4R,5R)-2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-2-azabicyclo[2.2.1]heptan-5-ol?

The canonical SMILES for (1R,4R,5R)-2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-2-azabicyclo[2.2.1]heptan-5-ol is Cc1cc(Nc2ncnc3cnc(N4C[C@H]5C[C@@H]4C[C@H]5O)nc23)ccc1Oc1ccc2c(c1)ncn2C.

What is the InChIKey of (1R,4R,5R)-2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-2-azabicyclo[2.2.1]heptan-5-ol?

The InChIKey is WUWXTALSIQDITA-JTUHZDRVSA-N. The full InChI is InChI=1S/C27H26N8O2/c1-15-7-17(3-6-24(15)37-19-4-5-22-20(10-19)31-14-34(22)2)32-26-25-21(29-13-30-26)11-28-27(33-25)35-12-16-8-18(35)9-23(16)36/h3-7,10-11,13-14,16,18,23,36H,8-9,12H2,1-2H3,(H,29,30,32)/t16-,18-,23-/m1/s1.

What are the key properties of (1R,4R,5R)-2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-2-azabicyclo[2.2.1]heptan-5-ol?

(1R,4R,5R)-2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-2-azabicyclo[2.2.1]heptan-5-ol has a molecular weight of 494.56 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4R,5R)-2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-2-azabicyclo[2.2.1]heptan-5-ol is sourced from PubChem (CID 167318825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).