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

C26H23FN8O2 — CID 167318706

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

N-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine (PubChem CID 167318706) has the molecular formula C26H23FN8O2 and a molecular weight of 498.52 g/mol. Its IUPAC name is N-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine
• PubChem CID: 167318706
• Molecular Formula: C26H23FN8O2
• Molecular Weight: 498.52 g/mol
• Exact Mass: 498.19
• IUPAC Name: N-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine
• SMILES: Cc1cc(Nc2ncnc3cnc(N4C[C@H]5C[C@@H]4CO5)nc23)c(F)cc1Oc1ccc2c(c1)ncn2C
• InChI: InChI=1S/C26H23FN8O2/c1-14-5-19(18(27)8-23(14)37-16-3-4-22-20(7-16)31-13-34(22)2)32-25-24-21(29-12-30-25)9-28-26(33-24)35-10-17-6-15(35)11-36-17/h3-5,7-9,12-13,15,17H,6,10-11H2,1-2H3,(H,29,30,32)/t15-,17-/m1/s1
• InChIKey: TTWJJTMTNZBVHJ-NVXWUHKLSA-N
• XLogP: 4.27
• TPSA: 103.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.52
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine (CID 167318706) is N-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine.

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

The canonical SMILES for N-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine is Cc1cc(Nc2ncnc3cnc(N4C[C@H]5C[C@@H]4CO5)nc23)c(F)cc1Oc1ccc2c(c1)ncn2C.

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

The InChIKey is TTWJJTMTNZBVHJ-NVXWUHKLSA-N. The full InChI is InChI=1S/C26H23FN8O2/c1-14-5-19(18(27)8-23(14)37-16-3-4-22-20(7-16)31-13-34(22)2)32-25-24-21(29-12-30-25)9-28-26(33-24)35-10-17-6-15(35)11-36-17/h3-5,7-9,12-13,15,17H,6,10-11H2,1-2H3,(H,29,30,32)/t15-,17-/m1/s1.

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

N-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine has a molecular weight of 498.52 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 167318706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).