N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimido[5,4-d]pyrimidin-4-amine

C26H24N8O2 — CID 162428850

About N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimido[5,4-d]pyrimidin-4-amine

N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimido[5,4-d]pyrimidin-4-amine (PubChem CID 162428850) has the molecular formula C26H24N8O2 and a molecular weight of 480.53 g/mol. Its IUPAC name is N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimido[5,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimido[5,4-d]pyrimidin-4-amine
• PubChem CID: 162428850
• Molecular Formula: C26H24N8O2
• Molecular Weight: 480.53 g/mol
• Exact Mass: 480.20
• IUPAC Name: N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimido[5,4-d]pyrimidin-4-amine
• SMILES: Cc1cc(Nc2ncnc3cnc(N4CC5CC4CO5)nc23)ccc1Oc1ccc2c(c1)ncn2C
• InChI: InChI=1S/C26H24N8O2/c1-15-7-16(3-6-23(15)36-18-4-5-22-20(9-18)30-14-33(22)2)31-25-24-21(28-13-29-25)10-27-26(32-24)34-11-19-8-17(34)12-35-19/h3-7,9-10,13-14,17,19H,8,11-12H2,1-2H3,(H,28,29,31)
• InChIKey: IHCHISLDBQDAFC-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 103.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.53
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimido[5,4-d]pyrimidin-4-amine (CID 162428850) is N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimido[5,4-d]pyrimidin-4-amine.

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

The canonical SMILES for N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimido[5,4-d]pyrimidin-4-amine is Cc1cc(Nc2ncnc3cnc(N4CC5CC4CO5)nc23)ccc1Oc1ccc2c(c1)ncn2C.

What is the InChIKey of N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimido[5,4-d]pyrimidin-4-amine?

The InChIKey is IHCHISLDBQDAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N8O2/c1-15-7-16(3-6-23(15)36-18-4-5-22-20(9-18)30-14-33(22)2)31-25-24-21(28-13-29-25)10-27-26(32-24)34-11-19-8-17(34)12-35-19/h3-7,9-10,13-14,17,19H,8,11-12H2,1-2H3,(H,28,29,31).

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

N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimido[5,4-d]pyrimidin-4-amine has a molecular weight of 480.53 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimido[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 162428850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).