N-[5-chloro-4-[6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-1,4-oxazepane-6-carboxamide

C21H27ClN6O3 — CID 77407667

About N-[5-chloro-4-[6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-1,4-oxazepane-6-carboxamide

N-[5-chloro-4-[6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-1,4-oxazepane-6-carboxamide (PubChem CID 77407667) has the molecular formula C21H27ClN6O3 and a molecular weight of 446.94 g/mol. Its IUPAC name is N-[5-chloro-4-[6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-1,4-oxazepane-6-carboxamide.

Molecular Properties

• Compound Name: N-[5-chloro-4-[6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-1,4-oxazepane-6-carboxamide
• PubChem CID: 77407667
• Molecular Formula: C21H27ClN6O3
• Molecular Weight: 446.94 g/mol
• Exact Mass: 446.18
• IUPAC Name: N-[5-chloro-4-[6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-1,4-oxazepane-6-carboxamide
• SMILES: O=C(Nc1cc(-c2cncc(NCC3CCOCC3)n2)c(Cl)cn1)C1CNCCOC1
• InChI: InChI=1S/C21H27ClN6O3/c22-17-10-26-19(28-21(29)15-9-23-3-6-31-13-15)7-16(17)18-11-24-12-20(27-18)25-8-14-1-4-30-5-2-14/h7,10-12,14-15,23H,1-6,8-9,13H2,(H,25,27)(H,26,28,29)
• InChIKey: DASRVPYRHBVSJS-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 110.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.94
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-[6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-1,4-oxazepane-6-carboxamide?

The IUPAC name of N-[5-chloro-4-[6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-1,4-oxazepane-6-carboxamide (CID 77407667) is N-[5-chloro-4-[6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-1,4-oxazepane-6-carboxamide.

What is the SMILES notation for N-[5-chloro-4-[6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-1,4-oxazepane-6-carboxamide?

The canonical SMILES for N-[5-chloro-4-[6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-1,4-oxazepane-6-carboxamide is O=C(Nc1cc(-c2cncc(NCC3CCOCC3)n2)c(Cl)cn1)C1CNCCOC1.

What is the InChIKey of N-[5-chloro-4-[6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-1,4-oxazepane-6-carboxamide?

The InChIKey is DASRVPYRHBVSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN6O3/c22-17-10-26-19(28-21(29)15-9-23-3-6-31-13-15)7-16(17)18-11-24-12-20(27-18)25-8-14-1-4-30-5-2-14/h7,10-12,14-15,23H,1-6,8-9,13H2,(H,25,27)(H,26,28,29).

What are the key properties of N-[5-chloro-4-[6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-1,4-oxazepane-6-carboxamide?

N-[5-chloro-4-[6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-1,4-oxazepane-6-carboxamide has a molecular weight of 446.94 g/mol, XLogP of 2.20, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-4-[6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-1,4-oxazepane-6-carboxamide is sourced from PubChem (CID 77407667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).