4-[4-[[4-[4-[[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]benzoyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide

C49H57F2N15O5 — CID 162740580

About 4-[4-[[4-[4-[[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]benzoyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide

4-[4-[[4-[4-[[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]benzoyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide (PubChem CID 162740580) has the molecular formula C49H57F2N15O5 and a molecular weight of 974.09 g/mol. Its IUPAC name is 4-[4-[[4-[4-[[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]benzoyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[[4-[4-[[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]benzoyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide
• PubChem CID: 162740580
• Molecular Formula: C49H57F2N15O5
• Molecular Weight: 974.09 g/mol
• Exact Mass: 973.46
• IUPAC Name: 4-[4-[[4-[4-[[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]benzoyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide
• SMILES: CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCN(C(=O)c3ccc(CN4CCN(c5nc(-c6cnc(N)nc6C(F)F)nc(N6CCOCC6)n5)CC4)cc3)CC2)cc1
• InChI: InChI=1S/C49H57F2N15O5/c1-4-53-45(69)44-60-59-43(36-25-35(30(2)3)38(67)26-39(36)68)66(44)34-11-7-32(8-12-34)29-61-13-17-63(18-14-61)46(70)33-9-5-31(6-10-33)28-62-15-19-64(20-16-62)48-56-42(37-27-54-47(52)55-40(37)41(50)51)57-49(58-48)65-21-23-71-24-22-65/h5-12,25-27,30,41,67-68H,4,13-24,28-29H2,1-3H3,(H,53,69)(H2,52,54,55)
• InChIKey: RPZUKPNKRLUFQS-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 233.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	974.09
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[4-[[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]benzoyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide?

The IUPAC name of 4-[4-[[4-[4-[[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]benzoyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide (CID 162740580) is 4-[4-[[4-[4-[[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]benzoyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for 4-[4-[[4-[4-[[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]benzoyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide?

The canonical SMILES for 4-[4-[[4-[4-[[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]benzoyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide is CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCN(C(=O)c3ccc(CN4CCN(c5nc(-c6cnc(N)nc6C(F)F)nc(N6CCOCC6)n5)CC4)cc3)CC2)cc1.

What is the InChIKey of 4-[4-[[4-[4-[[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]benzoyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide?

The InChIKey is RPZUKPNKRLUFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H57F2N15O5/c1-4-53-45(69)44-60-59-43(36-25-35(30(2)3)38(67)26-39(36)68)66(44)34-11-7-32(8-12-34)29-61-13-17-63(18-14-61)46(70)33-9-5-31(6-10-33)28-62-15-19-64(20-16-62)48-56-42(37-27-54-47(52)55-40(37)41(50)51)57-49(58-48)65-21-23-71-24-22-65/h5-12,25-27,30,41,67-68H,4,13-24,28-29H2,1-3H3,(H,53,69)(H2,52,54,55).

What are the key properties of 4-[4-[[4-[4-[[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]benzoyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide?

4-[4-[[4-[4-[[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]benzoyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide has a molecular weight of 974.09 g/mol, XLogP of 4.50, 14 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-[4-[[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]benzoyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 162740580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).