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-(4-tert-butylpyrazol-1-yl)acetamide

C23H25N7O2 — CID 121265491

IUPACN-[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-(4-tert-butylpyrazol-1-yl)acetamide
SMILESCC(C)(C)c1cnn(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)COC4)cc2)c1
InChIInChI=1S/C23H25N7O2/c1-23(2,3)14-8-27-29(9-14)10-19(31)28-15-4-6-16(7-5-15)30-18-12-32-11-17(18)20-21(30)22(24)26-13-25-20/h4-9,13H,10-12H2,1-3H3,(H,28,31)(H2,24,25,26)
InChIKeyXYQFHWKKJDYXNV-UHFFFAOYSA-N
MW431.50 g/mol
LogP3.17
Rot. Bonds4

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-(4-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-(4-tert-butylpyrazol-1-yl)acetamide (PubChem CID 121265491) 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-(4-tert-butylpyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[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-(4-tert-butylpyrazol-1-yl)acetamide
PubChem CID121265491
Molecular FormulaC23H25N7O2
Molecular Weight431.50 g/mol
Exact Mass431.21
IUPAC NameN-[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-(4-tert-butylpyrazol-1-yl)acetamide
SMILESCC(C)(C)c1cnn(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)COC4)cc2)c1
InChIInChI=1S/C23H25N7O2/c1-23(2,3)14-8-27-29(9-14)10-19(31)28-15-4-6-16(7-5-15)30-18-12-32-11-17(18)20-21(30)22(24)26-13-25-20/h4-9,13H,10-12H2,1-3H3,(H,28,31)(H2,24,25,26)
InChIKeyXYQFHWKKJDYXNV-UHFFFAOYSA-N
XLogP3.17
TPSA112.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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-(4-tert-butylpyrazol-1-yl)acetamide with MolForge

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Related Compounds

N-(1-benzylindazol-5-yl)-6-(ethoxymethyl)-5-ethylpyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 23646548
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)-2-methoxyphenyl]-2-(4-tert-butylpyrazol-1-yl)acetamide
CID 121265492
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
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)-2-methoxyphenyl]-2-(3-propan-2-ylpyrazol-1-yl)acetamide
CID 121265501
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-[6-(trifluoromethyl)pyridazin-3-yl]acetamide
CID 121265511
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-phenylacetamide
CID 121265570
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-[6-(trifluoromethyl)pyridin-3-yl]acetamide
CID 121265580
N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 121265606
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-[4-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 121265612
N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-(4-methylpyrazol-1-yl)acetamide
CID 121265613
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)-2-methoxyphenyl]-2-[4-(trifluoromethyl)imidazol-1-yl]acetamide
CID 121265615
N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-(1-methylpyrazol-4-yl)acetamide
CID 121265690

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-(4-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-(4-tert-butylpyrazol-1-yl)acetamide (CID 121265491) 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-(4-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-(4-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-(4-tert-butylpyrazol-1-yl)acetamide is CC(C)(C)c1cnn(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)COC4)cc2)c1.
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-(4-tert-butylpyrazol-1-yl)acetamide?
The InChIKey is XYQFHWKKJDYXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O2/c1-23(2,3)14-8-27-29(9-14)10-19(31)28-15-4-6-16(7-5-15)30-18-12-32-11-17(18)20-21(30)22(24)26-13-25-20/h4-9,13H,10-12H2,1-3H3,(H,28,31)(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-(4-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-(4-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-(4-tert-butylpyrazol-1-yl)acetamide is sourced from PubChem (CID 121265491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).