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

C22H23N7O2 — CID 121265690

IUPACN-[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
SMILESCOc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1NC(=O)Cc1cnn(C)c1
InChIInChI=1S/C22H23N7O2/c1-28-11-13(10-26-28)8-19(30)27-16-7-6-14(9-18(16)31-2)29-17-5-3-4-15(17)20-21(29)22(23)25-12-24-20/h6-7,9-12H,3-5,8H2,1-2H3,(H,27,30)(H2,23,24,25)
InChIKeyYJBMCXBXEGKLQY-UHFFFAOYSA-N
MW417.47 g/mol
LogP2.41
Rot. Bonds5

About 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

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 (PubChem CID 121265690) has the molecular formula C22H23N7O2 and a molecular weight of 417.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID121265690
Molecular FormulaC22H23N7O2
Molecular Weight417.47 g/mol
Exact Mass417.19
IUPAC NameN-[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
SMILESCOc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1NC(=O)Cc1cnn(C)c1
InChIInChI=1S/C22H23N7O2/c1-28-11-13(10-26-28)8-19(30)27-16-7-6-14(9-18(16)31-2)29-17-5-3-4-15(17)20-21(29)22(23)25-12-24-20/h6-7,9-12H,3-5,8H2,1-2H3,(H,27,30)(H2,23,24,25)
InChIKeyYJBMCXBXEGKLQY-UHFFFAOYSA-N
XLogP2.41
TPSA112.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

6-(1H-indazol-6-yl)-N-(3-methoxy-4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine
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US11208696, Example 14
CID 122632893
1-[4-[4-[(4-Imidazo[1,2-a]pyridin-3-yl-5-methylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
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2-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methylimidazo[4,5-c]pyridin-4-amine
CID 58065745
1-(4-(4-(5-Chloro-4-(pyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-ylamino)-3-methoxyphenyl)piperazin-1-yl)ethanone
CID 59291203
2-[(4-fluorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]indazol-7-amine
CID 67281831
2-butyl-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]indazol-7-amine
CID 67282190
N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-(3-methoxyphenyl)indazol-7-amine
CID 67282874
2-(2,4-difluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methylindazol-7-amine
CID 67282977
N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-(3-methoxyphenyl)-3-methylindazol-7-amine
CID 67282979
N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-phenylimidazo[1,2-a]pyridin-8-amine
CID 67415502
N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methyl-2-phenylimidazo[1,2-a]pyridin-8-amine
CID 67415655

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1NC(=O)Cc1cnn(C)c1.
What is the InChIKey of 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?
The InChIKey is YJBMCXBXEGKLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O2/c1-28-11-13(10-26-28)8-19(30)27-16-7-6-14(9-18(16)31-2)29-17-5-3-4-15(17)20-21(29)22(23)25-12-24-20/h6-7,9-12H,3-5,8H2,1-2H3,(H,27,30)(H2,23,24,25).
What are the key properties of 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?
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 has a molecular weight of 417.47 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121265690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).