4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-7-one;N-[2-methyl-4-(trifluoromethyl)phenyl]formamide

C32H34F3N9O5 — CID 171513809

About 4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-7-one;N-[2-methyl-4-(trifluoromethyl)phenyl]formamide

4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-7-one;N-[2-methyl-4-(trifluoromethyl)phenyl]formamide (PubChem CID 171513809) has the molecular formula C32H34F3N9O5 and a molecular weight of 681.68 g/mol. Its IUPAC name is 4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-7-one;N-[2-methyl-4-(trifluoromethyl)phenyl]formamide.

Molecular Properties

• Compound Name: 4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-7-one;N-[2-methyl-4-(trifluoromethyl)phenyl]formamide
• PubChem CID: 171513809
• Molecular Formula: C32H34F3N9O5
• Molecular Weight: 681.68 g/mol
• Exact Mass: 681.26
• IUPAC Name: 4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-7-one;N-[2-methyl-4-(trifluoromethyl)phenyl]formamide
• SMILES: Cc1cc(C(F)(F)F)ccc1NC=O.Cc1ncnc(C(=O)N2CCN(c3c4n(c5nc(C6=CCOCC6)nn5c3=O)CCC4)CC2)c1O
• InChI: InChI=1S/C23H26N8O4.C9H8F3NO/c1-14-19(32)17(25-13-24-14)21(33)29-9-7-28(8-10-29)18-16-3-2-6-30(16)23-26-20(27-31(23)22(18)34)15-4-11-35-12-5-15;1-6-4-7(9(10,11)12)2-3-8(6)13-5-14/h4,13,32H,2-3,5-12H2,1H3;2-5H,1H3,(H,13,14)
• InChIKey: MBDZOLOWMXDDCW-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 160.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.68
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-7-one;N-[2-methyl-4-(trifluoromethyl)phenyl]formamide?

The IUPAC name of 4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-7-one;N-[2-methyl-4-(trifluoromethyl)phenyl]formamide (CID 171513809) is 4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-7-one;N-[2-methyl-4-(trifluoromethyl)phenyl]formamide.

What is the SMILES notation for 4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-7-one;N-[2-methyl-4-(trifluoromethyl)phenyl]formamide?

The canonical SMILES for 4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-7-one;N-[2-methyl-4-(trifluoromethyl)phenyl]formamide is Cc1cc(C(F)(F)F)ccc1NC=O.Cc1ncnc(C(=O)N2CCN(c3c4n(c5nc(C6=CCOCC6)nn5c3=O)CCC4)CC2)c1O.

What is the InChIKey of 4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-7-one;N-[2-methyl-4-(trifluoromethyl)phenyl]formamide?

The InChIKey is MBDZOLOWMXDDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O4.C9H8F3NO/c1-14-19(32)17(25-13-24-14)21(33)29-9-7-28(8-10-29)18-16-3-2-6-30(16)23-26-20(27-31(23)22(18)34)15-4-11-35-12-5-15;1-6-4-7(9(10,11)12)2-3-8(6)13-5-14/h4,13,32H,2-3,5-12H2,1H3;2-5H,1H3,(H,13,14).

What are the key properties of 4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-7-one;N-[2-methyl-4-(trifluoromethyl)phenyl]formamide?

4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-7-one;N-[2-methyl-4-(trifluoromethyl)phenyl]formamide has a molecular weight of 681.68 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-7-one;N-[2-methyl-4-(trifluoromethyl)phenyl]formamide is sourced from PubChem (CID 171513809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).