tert-butyl N-[1-[5-[2-bromo-5-(oxan-2-ylamino)pyridine-4-carboximidoyl]-3-pyridinyl]piperidin-4-yl]carbamate

C26H35BrN6O3 — CID 144529486

About tert-butyl N-[1-[5-[2-bromo-5-(oxan-2-ylamino)pyridine-4-carboximidoyl]-3-pyridinyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[5-[2-bromo-5-(oxan-2-ylamino)pyridine-4-carboximidoyl]-3-pyridinyl]piperidin-4-yl]carbamate (PubChem CID 144529486) has the molecular formula C26H35BrN6O3 and a molecular weight of 559.51 g/mol. Its IUPAC name is tert-butyl N-[1-[5-[2-bromo-5-(oxan-2-ylamino)pyridine-4-carboximidoyl]-3-pyridinyl]piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[5-[2-bromo-5-(oxan-2-ylamino)pyridine-4-carboximidoyl]-3-pyridinyl]piperidin-4-yl]carbamate
• PubChem CID: 144529486
• Molecular Formula: C26H35BrN6O3
• Molecular Weight: 559.51 g/mol
• Exact Mass: 558.20
• IUPAC Name: tert-butyl N-[1-[5-[2-bromo-5-(oxan-2-ylamino)pyridine-4-carboximidoyl]-3-pyridinyl]piperidin-4-yl]carbamate
• SMILES: [H]/N=C(\c1cncc(N2CCC(NC(=O)OC(C)(C)C)CC2)c1)c1cc(Br)ncc1NC1CCCCO1
• InChI: InChI=1S/C26H35BrN6O3/c1-26(2,3)36-25(34)31-18-7-9-33(10-8-18)19-12-17(14-29-15-19)24(28)20-13-22(27)30-16-21(20)32-23-6-4-5-11-35-23/h12-16,18,23,28,32H,4-11H2,1-3H3,(H,31,34)/b28-24+
• InChIKey: SZOATLQUEJEJIE-ZZIIXHQDSA-N
• XLogP: 5.09
• TPSA: 112.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.51
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-[2-bromo-5-(oxan-2-ylamino)pyridine-4-carboximidoyl]-3-pyridinyl]piperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[5-[2-bromo-5-(oxan-2-ylamino)pyridine-4-carboximidoyl]-3-pyridinyl]piperidin-4-yl]carbamate (CID 144529486) is tert-butyl N-[1-[5-[2-bromo-5-(oxan-2-ylamino)pyridine-4-carboximidoyl]-3-pyridinyl]piperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[5-[2-bromo-5-(oxan-2-ylamino)pyridine-4-carboximidoyl]-3-pyridinyl]piperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[5-[2-bromo-5-(oxan-2-ylamino)pyridine-4-carboximidoyl]-3-pyridinyl]piperidin-4-yl]carbamate is [H]/N=C(\c1cncc(N2CCC(NC(=O)OC(C)(C)C)CC2)c1)c1cc(Br)ncc1NC1CCCCO1.

What is the InChIKey of tert-butyl N-[1-[5-[2-bromo-5-(oxan-2-ylamino)pyridine-4-carboximidoyl]-3-pyridinyl]piperidin-4-yl]carbamate?

The InChIKey is SZOATLQUEJEJIE-ZZIIXHQDSA-N. The full InChI is InChI=1S/C26H35BrN6O3/c1-26(2,3)36-25(34)31-18-7-9-33(10-8-18)19-12-17(14-29-15-19)24(28)20-13-22(27)30-16-21(20)32-23-6-4-5-11-35-23/h12-16,18,23,28,32H,4-11H2,1-3H3,(H,31,34)/b28-24+.

What are the key properties of tert-butyl N-[1-[5-[2-bromo-5-(oxan-2-ylamino)pyridine-4-carboximidoyl]-3-pyridinyl]piperidin-4-yl]carbamate?

tert-butyl N-[1-[5-[2-bromo-5-(oxan-2-ylamino)pyridine-4-carboximidoyl]-3-pyridinyl]piperidin-4-yl]carbamate has a molecular weight of 559.51 g/mol, XLogP of 5.09, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[5-[2-bromo-5-(oxan-2-ylamino)pyridine-4-carboximidoyl]-3-pyridinyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 144529486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).