N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-(3-tert-butylpyrazol-1-yl)acetamide

C23H25N7O2 — CID 121265497

About N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-(3-tert-butylpyrazol-1-yl)acetamide

N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-(3-tert-butylpyrazol-1-yl)acetamide (PubChem CID 121265497) has the molecular formula C23H25N7O2 and a molecular weight of 431.50 g/mol. Its IUPAC name is N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-(3-tert-butylpyrazol-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-(3-tert-butylpyrazol-1-yl)acetamide
• PubChem CID: 121265497
• Molecular Formula: C23H25N7O2
• Molecular Weight: 431.50 g/mol
• Exact Mass: 431.21
• IUPAC Name: N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-(3-tert-butylpyrazol-1-yl)acetamide
• SMILES: CC(C)(C)c1ccn(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)COC4)cc2)n1
• InChI: InChI=1S/C23H25N7O2/c1-23(2,3)18-8-9-29(28-18)10-19(31)27-14-4-6-15(7-5-14)30-17-12-32-11-16(17)20-21(30)22(24)26-13-25-20/h4-9,13H,10-12H2,1-3H3,(H,27,31)(H2,24,25,26)
• InChIKey: RRDNOHDOJYVQRQ-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 112.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.50
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-(3-tert-butylpyrazol-1-yl)acetamide?

The IUPAC name of N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-(3-tert-butylpyrazol-1-yl)acetamide (CID 121265497) is N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-(3-tert-butylpyrazol-1-yl)acetamide.

What is the SMILES notation for N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-(3-tert-butylpyrazol-1-yl)acetamide?

The canonical SMILES for N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-(3-tert-butylpyrazol-1-yl)acetamide is CC(C)(C)c1ccn(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)COC4)cc2)n1.

What is the InChIKey of N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-(3-tert-butylpyrazol-1-yl)acetamide?

The InChIKey is RRDNOHDOJYVQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O2/c1-23(2,3)18-8-9-29(28-18)10-19(31)27-14-4-6-15(7-5-14)30-17-12-32-11-16(17)20-21(30)22(24)26-13-25-20/h4-9,13H,10-12H2,1-3H3,(H,27,31)(H2,24,25,26).

What are the key properties of N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-(3-tert-butylpyrazol-1-yl)acetamide?

N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-(3-tert-butylpyrazol-1-yl)acetamide has a molecular weight of 431.50 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-(3-tert-butylpyrazol-1-yl)acetamide is sourced from PubChem (CID 121265497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).