6-[1-(1,3-benzoxazol-2-yl)azetidin-3-yl]-3-[[1-[2-(dimethylamino)-2-hydroxyethyl]pyrazol-4-yl]amino]pyrazine-2-carboxamide

C22H25N9O3 — CID 176914235

About 6-[1-(1,3-benzoxazol-2-yl)azetidin-3-yl]-3-[[1-[2-(dimethylamino)-2-hydroxyethyl]pyrazol-4-yl]amino]pyrazine-2-carboxamide

6-[1-(1,3-benzoxazol-2-yl)azetidin-3-yl]-3-[[1-[2-(dimethylamino)-2-hydroxyethyl]pyrazol-4-yl]amino]pyrazine-2-carboxamide (PubChem CID 176914235) has the molecular formula C22H25N9O3 and a molecular weight of 463.50 g/mol. Its IUPAC name is 6-[1-(1,3-benzoxazol-2-yl)azetidin-3-yl]-3-[[1-[2-(dimethylamino)-2-hydroxyethyl]pyrazol-4-yl]amino]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[1-(1,3-benzoxazol-2-yl)azetidin-3-yl]-3-[[1-[2-(dimethylamino)-2-hydroxyethyl]pyrazol-4-yl]amino]pyrazine-2-carboxamide
• PubChem CID: 176914235
• Molecular Formula: C22H25N9O3
• Molecular Weight: 463.50 g/mol
• Exact Mass: 463.21
• IUPAC Name: 6-[1-(1,3-benzoxazol-2-yl)azetidin-3-yl]-3-[[1-[2-(dimethylamino)-2-hydroxyethyl]pyrazol-4-yl]amino]pyrazine-2-carboxamide
• SMILES: CN(C)C(O)Cn1cc(Nc2ncc(C3CN(c4nc5ccccc5o4)C3)nc2C(N)=O)cn1
• InChI: InChI=1S/C22H25N9O3/c1-29(2)18(32)12-31-11-14(7-25-31)26-21-19(20(23)33)27-16(8-24-21)13-9-30(10-13)22-28-15-5-3-4-6-17(15)34-22/h3-8,11,13,18,32H,9-10,12H2,1-2H3,(H2,23,33)(H,24,26)
• InChIKey: NWIPEPPMUGUCLC-UHFFFAOYSA-N
• XLogP: 1.14
• TPSA: 151.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.50
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[1-(1,3-benzoxazol-2-yl)azetidin-3-yl]-3-[[1-[2-(dimethylamino)-2-hydroxyethyl]pyrazol-4-yl]amino]pyrazine-2-carboxamide?

The IUPAC name of 6-[1-(1,3-benzoxazol-2-yl)azetidin-3-yl]-3-[[1-[2-(dimethylamino)-2-hydroxyethyl]pyrazol-4-yl]amino]pyrazine-2-carboxamide (CID 176914235) is 6-[1-(1,3-benzoxazol-2-yl)azetidin-3-yl]-3-[[1-[2-(dimethylamino)-2-hydroxyethyl]pyrazol-4-yl]amino]pyrazine-2-carboxamide.

What is the SMILES notation for 6-[1-(1,3-benzoxazol-2-yl)azetidin-3-yl]-3-[[1-[2-(dimethylamino)-2-hydroxyethyl]pyrazol-4-yl]amino]pyrazine-2-carboxamide?

The canonical SMILES for 6-[1-(1,3-benzoxazol-2-yl)azetidin-3-yl]-3-[[1-[2-(dimethylamino)-2-hydroxyethyl]pyrazol-4-yl]amino]pyrazine-2-carboxamide is CN(C)C(O)Cn1cc(Nc2ncc(C3CN(c4nc5ccccc5o4)C3)nc2C(N)=O)cn1.

What is the InChIKey of 6-[1-(1,3-benzoxazol-2-yl)azetidin-3-yl]-3-[[1-[2-(dimethylamino)-2-hydroxyethyl]pyrazol-4-yl]amino]pyrazine-2-carboxamide?

The InChIKey is NWIPEPPMUGUCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N9O3/c1-29(2)18(32)12-31-11-14(7-25-31)26-21-19(20(23)33)27-16(8-24-21)13-9-30(10-13)22-28-15-5-3-4-6-17(15)34-22/h3-8,11,13,18,32H,9-10,12H2,1-2H3,(H2,23,33)(H,24,26).

What are the key properties of 6-[1-(1,3-benzoxazol-2-yl)azetidin-3-yl]-3-[[1-[2-(dimethylamino)-2-hydroxyethyl]pyrazol-4-yl]amino]pyrazine-2-carboxamide?

6-[1-(1,3-benzoxazol-2-yl)azetidin-3-yl]-3-[[1-[2-(dimethylamino)-2-hydroxyethyl]pyrazol-4-yl]amino]pyrazine-2-carboxamide has a molecular weight of 463.50 g/mol, XLogP of 1.14, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-(1,3-benzoxazol-2-yl)azetidin-3-yl]-3-[[1-[2-(dimethylamino)-2-hydroxyethyl]pyrazol-4-yl]amino]pyrazine-2-carboxamide is sourced from PubChem (CID 176914235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).