4-(difluoromethyl)-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-ol

C27H26F2N8O2 — CID 166928148

About 4-(difluoromethyl)-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-ol

4-(difluoromethyl)-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-ol (PubChem CID 166928148) has the molecular formula C27H26F2N8O2 and a molecular weight of 532.56 g/mol. Its IUPAC name is 4-(difluoromethyl)-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-ol.

Molecular Properties

• Compound Name: 4-(difluoromethyl)-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-ol
• PubChem CID: 166928148
• Molecular Formula: C27H26F2N8O2
• Molecular Weight: 532.56 g/mol
• Exact Mass: 532.21
• IUPAC Name: 4-(difluoromethyl)-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-ol
• SMILES: Cc1cc(Nc2ncnc3cnc(N4CCC(O)(C(F)F)CC4)nc23)ccc1Oc1ccc2c(c1)ncn2C
• InChI: InChI=1S/C27H26F2N8O2/c1-16-11-17(3-6-22(16)39-18-4-5-21-19(12-18)33-15-36(21)2)34-24-23-20(31-14-32-24)13-30-26(35-23)37-9-7-27(38,8-10-37)25(28)29/h3-6,11-15,25,38H,7-10H2,1-2H3,(H,31,32,34)
• InChIKey: YJMGIYNNOUEYTB-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 114.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.56
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-ol?

The IUPAC name of 4-(difluoromethyl)-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-ol (CID 166928148) is 4-(difluoromethyl)-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-ol.

What is the SMILES notation for 4-(difluoromethyl)-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-ol?

The canonical SMILES for 4-(difluoromethyl)-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-ol is Cc1cc(Nc2ncnc3cnc(N4CCC(O)(C(F)F)CC4)nc23)ccc1Oc1ccc2c(c1)ncn2C.

What is the InChIKey of 4-(difluoromethyl)-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-ol?

The InChIKey is YJMGIYNNOUEYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N8O2/c1-16-11-17(3-6-22(16)39-18-4-5-21-19(12-18)33-15-36(21)2)34-24-23-20(31-14-32-24)13-30-26(35-23)37-9-7-27(38,8-10-37)25(28)29/h3-6,11-15,25,38H,7-10H2,1-2H3,(H,31,32,34).

What are the key properties of 4-(difluoromethyl)-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-ol?

4-(difluoromethyl)-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-ol has a molecular weight of 532.56 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(difluoromethyl)-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-ol is sourced from PubChem (CID 166928148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).