but-2-enedioic acid;2-tert-butyl-4-cyclobutyl-6-[4-[3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine

C29H43N7O4S — CID 69027590

About but-2-enedioic acid;2-tert-butyl-4-cyclobutyl-6-[4-[3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine

but-2-enedioic acid;2-tert-butyl-4-cyclobutyl-6-[4-[3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine (PubChem CID 69027590) has the molecular formula C29H43N7O4S and a molecular weight of 585.78 g/mol. Its IUPAC name is but-2-enedioic acid;2-tert-butyl-4-cyclobutyl-6-[4-[3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine.

Molecular Properties

• Compound Name: but-2-enedioic acid;2-tert-butyl-4-cyclobutyl-6-[4-[3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine
• PubChem CID: 69027590
• Molecular Formula: C29H43N7O4S
• Molecular Weight: 585.78 g/mol
• Exact Mass: 585.31
• IUPAC Name: but-2-enedioic acid;2-tert-butyl-4-cyclobutyl-6-[4-[3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine
• SMILES: Cn1c(SCCCN2CCN(c3cc(C4CCC4)nc(C(C)(C)C)n3)CC2)nnc1C1CC1.O=C(O)C=CC(=O)O
• InChI: InChI=1S/C25H39N7S.C4H4O4/c1-25(2,3)23-26-20(18-7-5-8-18)17-21(27-23)32-14-12-31(13-15-32)11-6-16-33-24-29-28-22(30(24)4)19-9-10-19;5-3(6)1-2-4(7)8/h17-19H,5-16H2,1-4H3;1-2H,(H,5,6)(H,7,8)
• InChIKey: IOMCYJBLGPIODN-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 137.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.78
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;2-tert-butyl-4-cyclobutyl-6-[4-[3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine?

The IUPAC name of but-2-enedioic acid;2-tert-butyl-4-cyclobutyl-6-[4-[3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine (CID 69027590) is but-2-enedioic acid;2-tert-butyl-4-cyclobutyl-6-[4-[3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine.

What is the SMILES notation for but-2-enedioic acid;2-tert-butyl-4-cyclobutyl-6-[4-[3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine?

The canonical SMILES for but-2-enedioic acid;2-tert-butyl-4-cyclobutyl-6-[4-[3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine is Cn1c(SCCCN2CCN(c3cc(C4CCC4)nc(C(C)(C)C)n3)CC2)nnc1C1CC1.O=C(O)C=CC(=O)O.

What is the InChIKey of but-2-enedioic acid;2-tert-butyl-4-cyclobutyl-6-[4-[3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine?

The InChIKey is IOMCYJBLGPIODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N7S.C4H4O4/c1-25(2,3)23-26-20(18-7-5-8-18)17-21(27-23)32-14-12-31(13-15-32)11-6-16-33-24-29-28-22(30(24)4)19-9-10-19;5-3(6)1-2-4(7)8/h17-19H,5-16H2,1-4H3;1-2H,(H,5,6)(H,7,8).

What are the key properties of but-2-enedioic acid;2-tert-butyl-4-cyclobutyl-6-[4-[3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine?

but-2-enedioic acid;2-tert-butyl-4-cyclobutyl-6-[4-[3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine has a molecular weight of 585.78 g/mol, XLogP of 4.06, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for but-2-enedioic acid;2-tert-butyl-4-cyclobutyl-6-[4-[3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 69027590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).