5-tert-butyl-N-[3-[2-[[1-(iodomethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]-1,3,4-oxadiazole-2-carboxamide

C25H28IN9O2 — CID 135355798

About 5-tert-butyl-N-[3-[2-[[1-(iodomethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]-1,3,4-oxadiazole-2-carboxamide

5-tert-butyl-N-[3-[2-[[1-(iodomethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 135355798) has the molecular formula C25H28IN9O2 and a molecular weight of 613.46 g/mol. Its IUPAC name is 5-tert-butyl-N-[3-[2-[[1-(iodomethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-tert-butyl-N-[3-[2-[[1-(iodomethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]-1,3,4-oxadiazole-2-carboxamide
• PubChem CID: 135355798
• Molecular Formula: C25H28IN9O2
• Molecular Weight: 613.46 g/mol
• Exact Mass: 613.14
• IUPAC Name: 5-tert-butyl-N-[3-[2-[[1-(iodomethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]-1,3,4-oxadiazole-2-carboxamide
• SMILES: CC(C)(C)c1nnc(C(=O)NC2CCCCc3cc(-c4ccnc(Nc5cnn(CI)c5)n4)ncc32)o1
• InChI: InChI=1S/C25H28IN9O2/c1-25(2,3)23-34-33-22(37-23)21(36)31-18-7-5-4-6-15-10-20(28-12-17(15)18)19-8-9-27-24(32-19)30-16-11-29-35(13-16)14-26/h8-13,18H,4-7,14H2,1-3H3,(H,31,36)(H,27,30,32)
• InChIKey: VWERFVIHDIQDHM-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 136.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.46
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[3-[2-[[1-(iodomethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]-1,3,4-oxadiazole-2-carboxamide?

The IUPAC name of 5-tert-butyl-N-[3-[2-[[1-(iodomethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]-1,3,4-oxadiazole-2-carboxamide (CID 135355798) is 5-tert-butyl-N-[3-[2-[[1-(iodomethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]-1,3,4-oxadiazole-2-carboxamide.

What is the SMILES notation for 5-tert-butyl-N-[3-[2-[[1-(iodomethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]-1,3,4-oxadiazole-2-carboxamide?

The canonical SMILES for 5-tert-butyl-N-[3-[2-[[1-(iodomethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]-1,3,4-oxadiazole-2-carboxamide is CC(C)(C)c1nnc(C(=O)NC2CCCCc3cc(-c4ccnc(Nc5cnn(CI)c5)n4)ncc32)o1.

What is the InChIKey of 5-tert-butyl-N-[3-[2-[[1-(iodomethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]-1,3,4-oxadiazole-2-carboxamide?

The InChIKey is VWERFVIHDIQDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28IN9O2/c1-25(2,3)23-34-33-22(37-23)21(36)31-18-7-5-4-6-15-10-20(28-12-17(15)18)19-8-9-27-24(32-19)30-16-11-29-35(13-16)14-26/h8-13,18H,4-7,14H2,1-3H3,(H,31,36)(H,27,30,32).

What are the key properties of 5-tert-butyl-N-[3-[2-[[1-(iodomethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]-1,3,4-oxadiazole-2-carboxamide?

5-tert-butyl-N-[3-[2-[[1-(iodomethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 613.46 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-N-[3-[2-[[1-(iodomethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 135355798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).