ethane;N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)acetamide

C26H35N9O2 — CID 145279625

About ethane;N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)acetamide

ethane;N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)acetamide (PubChem CID 145279625) has the molecular formula C26H35N9O2 and a molecular weight of 505.63 g/mol. Its IUPAC name is ethane;N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)acetamide.

Molecular Properties

• Compound Name: ethane;N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)acetamide
• PubChem CID: 145279625
• Molecular Formula: C26H35N9O2
• Molecular Weight: 505.63 g/mol
• Exact Mass: 505.29
• IUPAC Name: ethane;N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)acetamide
• SMILES: CC.COc1nn(C)cc1Nc1nccc(-c2c[nH]c3c(NC(=O)CN4CCN(C)CC4)cccc23)n1
• InChI: InChI=1S/C24H29N9O2.C2H6/c1-31-9-11-33(12-10-31)15-21(34)27-19-6-4-5-16-17(13-26-22(16)19)18-7-8-25-24(28-18)29-20-14-32(2)30-23(20)35-3;1-2/h4-8,13-14,26H,9-12,15H2,1-3H3,(H,27,34)(H,25,28,29);1-2H3
• InChIKey: SLUUSPMPZPOEIQ-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 116.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.63
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethane;N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)acetamide?

The IUPAC name of ethane;N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)acetamide (CID 145279625) is ethane;N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)acetamide.

What is the SMILES notation for ethane;N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)acetamide?

The canonical SMILES for ethane;N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)acetamide is CC.COc1nn(C)cc1Nc1nccc(-c2c[nH]c3c(NC(=O)CN4CCN(C)CC4)cccc23)n1.

What is the InChIKey of ethane;N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)acetamide?

The InChIKey is SLUUSPMPZPOEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N9O2.C2H6/c1-31-9-11-33(12-10-31)15-21(34)27-19-6-4-5-16-17(13-26-22(16)19)18-7-8-25-24(28-18)29-20-14-32(2)30-23(20)35-3;1-2/h4-8,13-14,26H,9-12,15H2,1-3H3,(H,27,34)(H,25,28,29);1-2H3.

What are the key properties of ethane;N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)acetamide?

ethane;N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)acetamide has a molecular weight of 505.63 g/mol, XLogP of 3.32, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)acetamide is sourced from PubChem (CID 145279625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).