tert-butyl 4-[5-[(2-chloro-4-pyridinyl)oxy]-3-cyano-6-cyclopropyl-2-pyridinyl]-2-cyclopropylpiperazine-1-carboxylate

C26H30ClN5O3 — CID 90301463

About tert-butyl 4-[5-[(2-chloro-4-pyridinyl)oxy]-3-cyano-6-cyclopropyl-2-pyridinyl]-2-cyclopropylpiperazine-1-carboxylate

tert-butyl 4-[5-[(2-chloro-4-pyridinyl)oxy]-3-cyano-6-cyclopropyl-2-pyridinyl]-2-cyclopropylpiperazine-1-carboxylate (PubChem CID 90301463) has the molecular formula C26H30ClN5O3 and a molecular weight of 496.01 g/mol. Its IUPAC name is tert-butyl 4-[5-[(2-chloro-4-pyridinyl)oxy]-3-cyano-6-cyclopropyl-2-pyridinyl]-2-cyclopropylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[(2-chloro-4-pyridinyl)oxy]-3-cyano-6-cyclopropyl-2-pyridinyl]-2-cyclopropylpiperazine-1-carboxylate
• PubChem CID: 90301463
• Molecular Formula: C26H30ClN5O3
• Molecular Weight: 496.01 g/mol
• Exact Mass: 495.20
• IUPAC Name: tert-butyl 4-[5-[(2-chloro-4-pyridinyl)oxy]-3-cyano-6-cyclopropyl-2-pyridinyl]-2-cyclopropylpiperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2nc(C3CC3)c(Oc3ccnc(Cl)c3)cc2C#N)CC1C1CC1
• InChI: InChI=1S/C26H30ClN5O3/c1-26(2,3)35-25(33)32-11-10-31(15-20(32)16-4-5-16)24-18(14-28)12-21(23(30-24)17-6-7-17)34-19-8-9-29-22(27)13-19/h8-9,12-13,16-17,20H,4-7,10-11,15H2,1-3H3
• InChIKey: NDHVCQZOEPESNG-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 91.58 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.01
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[(2-chloro-4-pyridinyl)oxy]-3-cyano-6-cyclopropyl-2-pyridinyl]-2-cyclopropylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-[(2-chloro-4-pyridinyl)oxy]-3-cyano-6-cyclopropyl-2-pyridinyl]-2-cyclopropylpiperazine-1-carboxylate (CID 90301463) is tert-butyl 4-[5-[(2-chloro-4-pyridinyl)oxy]-3-cyano-6-cyclopropyl-2-pyridinyl]-2-cyclopropylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-[(2-chloro-4-pyridinyl)oxy]-3-cyano-6-cyclopropyl-2-pyridinyl]-2-cyclopropylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-[(2-chloro-4-pyridinyl)oxy]-3-cyano-6-cyclopropyl-2-pyridinyl]-2-cyclopropylpiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(C3CC3)c(Oc3ccnc(Cl)c3)cc2C#N)CC1C1CC1.

What is the InChIKey of tert-butyl 4-[5-[(2-chloro-4-pyridinyl)oxy]-3-cyano-6-cyclopropyl-2-pyridinyl]-2-cyclopropylpiperazine-1-carboxylate?

The InChIKey is NDHVCQZOEPESNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O3/c1-26(2,3)35-25(33)32-11-10-31(15-20(32)16-4-5-16)24-18(14-28)12-21(23(30-24)17-6-7-17)34-19-8-9-29-22(27)13-19/h8-9,12-13,16-17,20H,4-7,10-11,15H2,1-3H3.

What are the key properties of tert-butyl 4-[5-[(2-chloro-4-pyridinyl)oxy]-3-cyano-6-cyclopropyl-2-pyridinyl]-2-cyclopropylpiperazine-1-carboxylate?

tert-butyl 4-[5-[(2-chloro-4-pyridinyl)oxy]-3-cyano-6-cyclopropyl-2-pyridinyl]-2-cyclopropylpiperazine-1-carboxylate has a molecular weight of 496.01 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[(2-chloro-4-pyridinyl)oxy]-3-cyano-6-cyclopropyl-2-pyridinyl]-2-cyclopropylpiperazine-1-carboxylate is sourced from PubChem (CID 90301463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).