6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine

C26H22F2N8O — CID 167318622

About 6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine

6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine (PubChem CID 167318622) has the molecular formula C26H22F2N8O and a molecular weight of 500.51 g/mol. Its IUPAC name is 6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
• PubChem CID: 167318622
• Molecular Formula: C26H22F2N8O
• Molecular Weight: 500.51 g/mol
• Exact Mass: 500.19
• IUPAC Name: 6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
• SMILES: Cc1cc(Nc2ncnc3cnc(N4CC5C(C4)C5(F)F)nc23)ccc1Oc1ccc2c(c1)ncn2C
• InChI: InChI=1S/C26H22F2N8O/c1-14-7-15(3-6-22(14)37-16-4-5-21-19(8-16)32-13-35(21)2)33-24-23-20(30-12-31-24)9-29-25(34-23)36-10-17-18(11-36)26(17,27)28/h3-9,12-13,17-18H,10-11H2,1-2H3,(H,30,31,33)
• InChIKey: ACBXUZHYCWZXDQ-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 93.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.51
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine?

The IUPAC name of 6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine (CID 167318622) is 6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine.

What is the SMILES notation for 6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine?

The canonical SMILES for 6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine is Cc1cc(Nc2ncnc3cnc(N4CC5C(C4)C5(F)F)nc23)ccc1Oc1ccc2c(c1)ncn2C.

What is the InChIKey of 6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine?

The InChIKey is ACBXUZHYCWZXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N8O/c1-14-7-15(3-6-22(14)37-16-4-5-21-19(8-16)32-13-35(21)2)33-24-23-20(30-12-31-24)9-29-25(34-23)36-10-17-18(11-36)26(17,27)28/h3-9,12-13,17-18H,10-11H2,1-2H3,(H,30,31,33).

What are the key properties of 6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine?

6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine has a molecular weight of 500.51 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 167318622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).