6-[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine

C26H25FN8O2 — CID 167318627

About 6-[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine

6-[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine (PubChem CID 167318627) has the molecular formula C26H25FN8O2 and a molecular weight of 500.54 g/mol. Its IUPAC name is 6-[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
• PubChem CID: 167318627
• Molecular Formula: C26H25FN8O2
• Molecular Weight: 500.54 g/mol
• Exact Mass: 500.21
• IUPAC Name: 6-[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
• SMILES: Cc1cc(Nc2ncnc3cnc(O[C@@H]4CN(C)C[C@@H]4F)nc23)ccc1Oc1ccc2c(c1)ncn2C
• InChI: InChI=1S/C26H25FN8O2/c1-15-8-16(4-7-22(15)36-17-5-6-21-19(9-17)31-14-35(21)3)32-25-24-20(29-13-30-25)10-28-26(33-24)37-23-12-34(2)11-18(23)27/h4-10,13-14,18,23H,11-12H2,1-3H3,(H,29,30,32)/t18-,23+/m0/s1
• InChIKey: MVOOHSHHOKASEA-FDDCHVKYSA-N
• XLogP: 4.18
• TPSA: 103.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.54
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine?

The IUPAC name of 6-[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine (CID 167318627) is 6-[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine.

What is the SMILES notation for 6-[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine?

The canonical SMILES for 6-[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine is Cc1cc(Nc2ncnc3cnc(O[C@@H]4CN(C)C[C@@H]4F)nc23)ccc1Oc1ccc2c(c1)ncn2C.

What is the InChIKey of 6-[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine?

The InChIKey is MVOOHSHHOKASEA-FDDCHVKYSA-N. The full InChI is InChI=1S/C26H25FN8O2/c1-15-8-16(4-7-22(15)36-17-5-6-21-19(9-17)31-14-35(21)3)32-25-24-20(29-13-30-25)10-28-26(33-24)37-23-12-34(2)11-18(23)27/h4-10,13-14,18,23H,11-12H2,1-3H3,(H,29,30,32)/t18-,23+/m0/s1.

What are the key properties of 6-[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine?

6-[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine has a molecular weight of 500.54 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 167318627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).