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-methylpyrrolo[2,3-b]pyridin-5-yl)acetamide

C26H25N7O2 — CID 121265694

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-methylpyrrolo[2,3-b]pyridin-5-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-methylpyrrolo[2,3-b]pyridin-5-yl)acetamide (PubChem CID 121265694) has the molecular formula C26H25N7O2 and a molecular weight of 467.53 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-methylpyrrolo[2,3-b]pyridin-5-yl)acetamide.

Molecular Properties

• Compound Name: 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-methylpyrrolo[2,3-b]pyridin-5-yl)acetamide
• PubChem CID: 121265694
• Molecular Formula: C26H25N7O2
• Molecular Weight: 467.53 g/mol
• Exact Mass: 467.21
• IUPAC Name: 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-methylpyrrolo[2,3-b]pyridin-5-yl)acetamide
• SMILES: COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1NC(=O)Cc1cnc2c(ccn2C)c1
• InChI: InChI=1S/C26H25N7O2/c1-32-9-8-16-10-15(13-28-26(16)32)11-22(34)31-19-7-6-17(12-21(19)35-2)33-20-5-3-4-18(20)23-24(33)25(27)30-14-29-23/h6-10,12-14H,3-5,11H2,1-2H3,(H,31,34)(H2,27,29,30)
• InChIKey: QLSNDYZDYKUFMZ-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 112.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.53
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-methylpyrrolo[2,3-b]pyridin-5-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-methylpyrrolo[2,3-b]pyridin-5-yl)acetamide (CID 121265694) 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-methylpyrrolo[2,3-b]pyridin-5-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-methylpyrrolo[2,3-b]pyridin-5-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-methylpyrrolo[2,3-b]pyridin-5-yl)acetamide is COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1NC(=O)Cc1cnc2c(ccn2C)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-methylpyrrolo[2,3-b]pyridin-5-yl)acetamide?

The InChIKey is QLSNDYZDYKUFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O2/c1-32-9-8-16-10-15(13-28-26(16)32)11-22(34)31-19-7-6-17(12-21(19)35-2)33-20-5-3-4-18(20)23-24(33)25(27)30-14-29-23/h6-10,12-14H,3-5,11H2,1-2H3,(H,31,34)(H2,27,29,30).

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-methylpyrrolo[2,3-b]pyridin-5-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-methylpyrrolo[2,3-b]pyridin-5-yl)acetamide has a molecular weight of 467.53 g/mol, XLogP of 3.57, 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-methylpyrrolo[2,3-b]pyridin-5-yl)acetamide is sourced from PubChem (CID 121265694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).