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

C50H57F2N15O7 — CID 163895536

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

[4-[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]phenyl] 4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carboxylate (PubChem CID 163895536) has the molecular formula C50H57F2N15O7 and a molecular weight of 1018.10 g/mol. Its IUPAC name is [4-[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]phenyl] 4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]phenyl] 4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carboxylate
• PubChem CID: 163895536
• Molecular Formula: C50H57F2N15O7
• Molecular Weight: 1018.10 g/mol
• Exact Mass: 1017.45
• IUPAC Name: [4-[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]phenyl] 4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carboxylate
• SMILES: CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCN(C(=O)Cc3ccc(OC(=O)N4CCN(c5nc(-c6cnc(N)nc6C(F)F)nc(N6CCOCC6)n5)CC4)cc3)CC2)cc1
• InChI: InChI=1S/C50H57F2N15O7/c1-4-54-46(71)45-61-60-44(36-26-35(30(2)3)38(68)27-39(36)69)67(45)33-9-5-32(6-10-33)29-62-13-15-63(16-14-62)40(70)25-31-7-11-34(12-8-31)74-50(72)66-19-17-64(18-20-66)48-57-43(37-28-55-47(53)56-41(37)42(51)52)58-49(59-48)65-21-23-73-24-22-65/h5-12,26-28,30,42,68-69H,4,13-25,29H2,1-3H3,(H,54,71)(H2,53,55,56)
• InChIKey: QFGKSWBTYLTLGG-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 259.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1018.10
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

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

The IUPAC name of [4-[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]phenyl] 4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carboxylate (CID 163895536) is [4-[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]phenyl] 4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carboxylate.

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

The canonical SMILES for [4-[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]phenyl] 4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carboxylate is CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCN(C(=O)Cc3ccc(OC(=O)N4CCN(c5nc(-c6cnc(N)nc6C(F)F)nc(N6CCOCC6)n5)CC4)cc3)CC2)cc1.

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

The InChIKey is QFGKSWBTYLTLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H57F2N15O7/c1-4-54-46(71)45-61-60-44(36-26-35(30(2)3)38(68)27-39(36)69)67(45)33-9-5-32(6-10-33)29-62-13-15-63(16-14-62)40(70)25-31-7-11-34(12-8-31)74-50(72)66-19-17-64(18-20-66)48-57-43(37-28-55-47(53)56-41(37)42(51)52)58-49(59-48)65-21-23-73-24-22-65/h5-12,26-28,30,42,68-69H,4,13-25,29H2,1-3H3,(H,54,71)(H2,53,55,56).

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

[4-[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]phenyl] 4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carboxylate has a molecular weight of 1018.10 g/mol, XLogP of 4.42, 14 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]phenyl] 4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 163895536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).