2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-N-[6-(2-methoxypropan-2-yl)-3-pyridinyl]acetamide

C27H30N6O3 — CID 121265859

About 2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-N-[6-(2-methoxypropan-2-yl)-3-pyridinyl]acetamide

2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-N-[6-(2-methoxypropan-2-yl)-3-pyridinyl]acetamide (PubChem CID 121265859) has the molecular formula C27H30N6O3 and a molecular weight of 486.58 g/mol. Its IUPAC name is 2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-N-[6-(2-methoxypropan-2-yl)-3-pyridinyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-N-[6-(2-methoxypropan-2-yl)-3-pyridinyl]acetamide
• PubChem CID: 121265859
• Molecular Formula: C27H30N6O3
• Molecular Weight: 486.58 g/mol
• Exact Mass: 486.24
• IUPAC Name: 2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-N-[6-(2-methoxypropan-2-yl)-3-pyridinyl]acetamide
• SMILES: COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1CC(=O)Nc1ccc(C(C)(C)OC)nc1
• InChI: InChI=1S/C27H30N6O3/c1-27(2,36-4)22-11-9-17(14-29-22)32-23(34)12-16-8-10-18(13-21(16)35-3)33-20-7-5-6-19(20)24-25(33)26(28)31-15-30-24/h8-11,13-15H,5-7,12H2,1-4H3,(H,32,34)(H2,28,30,31)
• InChIKey: PYKRJAMAEVLDJQ-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 117.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.58
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-N-[6-(2-methoxypropan-2-yl)-3-pyridinyl]acetamide (CID 121265859) is 2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-N-[6-(2-methoxypropan-2-yl)-3-pyridinyl]acetamide.

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

The canonical SMILES for 2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-N-[6-(2-methoxypropan-2-yl)-3-pyridinyl]acetamide is COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1CC(=O)Nc1ccc(C(C)(C)OC)nc1.

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

The InChIKey is PYKRJAMAEVLDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O3/c1-27(2,36-4)22-11-9-17(14-29-22)32-23(34)12-16-8-10-18(13-21(16)35-3)33-20-7-5-6-19(20)24-25(33)26(28)31-15-30-24/h8-11,13-15H,5-7,12H2,1-4H3,(H,32,34)(H2,28,30,31).

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

2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-N-[6-(2-methoxypropan-2-yl)-3-pyridinyl]acetamide has a molecular weight of 486.58 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-N-[6-(2-methoxypropan-2-yl)-3-pyridinyl]acetamide is sourced from PubChem (CID 121265859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).