[1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl] 3-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]benzoate

C50H58F2N14O6 — CID 162740516

About [1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl] 3-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]benzoate

[1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl] 3-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]benzoate (PubChem CID 162740516) has the molecular formula C50H58F2N14O6 and a molecular weight of 989.10 g/mol. Its IUPAC name is [1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl] 3-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]benzoate.

Molecular Properties

• Compound Name: [1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl] 3-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]benzoate
• PubChem CID: 162740516
• Molecular Formula: C50H58F2N14O6
• Molecular Weight: 989.10 g/mol
• Exact Mass: 988.46
• IUPAC Name: [1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl] 3-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]benzoate
• SMILES: CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCN(Cc3cccc(C(=O)OC4CCN(c5nc(-c6cnc(N)nc6C(F)F)nc(N6CCOCC6)n5)CC4)c3)CC2)cc1
• InChI: InChI=1S/C50H58F2N14O6/c1-4-54-46(69)45-61-60-44(37-25-36(30(2)3)39(67)26-40(37)68)66(45)34-10-8-31(9-11-34)28-62-16-18-63(19-17-62)29-32-6-5-7-33(24-32)47(70)72-35-12-14-64(15-13-35)49-57-43(38-27-55-48(53)56-41(38)42(51)52)58-50(59-49)65-20-22-71-23-21-65/h5-11,24-27,30,35,42,67-68H,4,12-23,28-29H2,1-3H3,(H,54,69)(H2,53,55,56)
• InChIKey: VYIADEKDGIHNCV-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 239.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	989.10
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of [1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl] 3-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]benzoate?

The IUPAC name of [1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl] 3-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]benzoate (CID 162740516) is [1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl] 3-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]benzoate.

What is the SMILES notation for [1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl] 3-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]benzoate?

The canonical SMILES for [1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl] 3-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]benzoate is CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCN(Cc3cccc(C(=O)OC4CCN(c5nc(-c6cnc(N)nc6C(F)F)nc(N6CCOCC6)n5)CC4)c3)CC2)cc1.

What is the InChIKey of [1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl] 3-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]benzoate?

The InChIKey is VYIADEKDGIHNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H58F2N14O6/c1-4-54-46(69)45-61-60-44(37-25-36(30(2)3)39(67)26-40(37)68)66(45)34-10-8-31(9-11-34)28-62-16-18-63(19-17-62)29-32-6-5-7-33(24-32)47(70)72-35-12-14-64(15-13-35)49-57-43(38-27-55-48(53)56-41(38)42(51)52)58-50(59-49)65-20-22-71-23-21-65/h5-11,24-27,30,35,42,67-68H,4,12-23,28-29H2,1-3H3,(H,54,69)(H2,53,55,56).

What are the key properties of [1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl] 3-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]benzoate?

[1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl] 3-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]benzoate has a molecular weight of 989.10 g/mol, XLogP of 5.36, 15 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl] 3-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]benzoate is sourced from PubChem (CID 162740516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).