5-[3-(dimethylcarbamoylamino)piperidin-1-yl]-3-[4-[1-(dimethylcarbamoyl)-4-methylpiperidin-4-yl]anilino]pyrazine-2-carboxamide

C28H41N9O3 — CID 118115193

About 5-[3-(dimethylcarbamoylamino)piperidin-1-yl]-3-[4-[1-(dimethylcarbamoyl)-4-methylpiperidin-4-yl]anilino]pyrazine-2-carboxamide

5-[3-(dimethylcarbamoylamino)piperidin-1-yl]-3-[4-[1-(dimethylcarbamoyl)-4-methylpiperidin-4-yl]anilino]pyrazine-2-carboxamide (PubChem CID 118115193) has the molecular formula C28H41N9O3 and a molecular weight of 551.70 g/mol. Its IUPAC name is 5-[3-(dimethylcarbamoylamino)piperidin-1-yl]-3-[4-[1-(dimethylcarbamoyl)-4-methylpiperidin-4-yl]anilino]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[3-(dimethylcarbamoylamino)piperidin-1-yl]-3-[4-[1-(dimethylcarbamoyl)-4-methylpiperidin-4-yl]anilino]pyrazine-2-carboxamide
• PubChem CID: 118115193
• Molecular Formula: C28H41N9O3
• Molecular Weight: 551.70 g/mol
• Exact Mass: 551.33
• IUPAC Name: 5-[3-(dimethylcarbamoylamino)piperidin-1-yl]-3-[4-[1-(dimethylcarbamoyl)-4-methylpiperidin-4-yl]anilino]pyrazine-2-carboxamide
• SMILES: CN(C)C(=O)NC1CCCN(c2cnc(C(N)=O)c(Nc3ccc(C4(C)CCN(C(=O)N(C)C)CC4)cc3)n2)C1
• InChI: InChI=1S/C28H41N9O3/c1-28(12-15-36(16-13-28)27(40)35(4)5)19-8-10-20(11-9-19)31-25-23(24(29)38)30-17-22(33-25)37-14-6-7-21(18-37)32-26(39)34(2)3/h8-11,17,21H,6-7,12-16,18H2,1-5H3,(H2,29,38)(H,31,33)(H,32,39)
• InChIKey: NNTXLGYSXVKHMI-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 140.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.70
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[3-(dimethylcarbamoylamino)piperidin-1-yl]-3-[4-[1-(dimethylcarbamoyl)-4-methylpiperidin-4-yl]anilino]pyrazine-2-carboxamide?

The IUPAC name of 5-[3-(dimethylcarbamoylamino)piperidin-1-yl]-3-[4-[1-(dimethylcarbamoyl)-4-methylpiperidin-4-yl]anilino]pyrazine-2-carboxamide (CID 118115193) is 5-[3-(dimethylcarbamoylamino)piperidin-1-yl]-3-[4-[1-(dimethylcarbamoyl)-4-methylpiperidin-4-yl]anilino]pyrazine-2-carboxamide.

What is the SMILES notation for 5-[3-(dimethylcarbamoylamino)piperidin-1-yl]-3-[4-[1-(dimethylcarbamoyl)-4-methylpiperidin-4-yl]anilino]pyrazine-2-carboxamide?

The canonical SMILES for 5-[3-(dimethylcarbamoylamino)piperidin-1-yl]-3-[4-[1-(dimethylcarbamoyl)-4-methylpiperidin-4-yl]anilino]pyrazine-2-carboxamide is CN(C)C(=O)NC1CCCN(c2cnc(C(N)=O)c(Nc3ccc(C4(C)CCN(C(=O)N(C)C)CC4)cc3)n2)C1.

What is the InChIKey of 5-[3-(dimethylcarbamoylamino)piperidin-1-yl]-3-[4-[1-(dimethylcarbamoyl)-4-methylpiperidin-4-yl]anilino]pyrazine-2-carboxamide?

The InChIKey is NNTXLGYSXVKHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N9O3/c1-28(12-15-36(16-13-28)27(40)35(4)5)19-8-10-20(11-9-19)31-25-23(24(29)38)30-17-22(33-25)37-14-6-7-21(18-37)32-26(39)34(2)3/h8-11,17,21H,6-7,12-16,18H2,1-5H3,(H2,29,38)(H,31,33)(H,32,39).

What are the key properties of 5-[3-(dimethylcarbamoylamino)piperidin-1-yl]-3-[4-[1-(dimethylcarbamoyl)-4-methylpiperidin-4-yl]anilino]pyrazine-2-carboxamide?

5-[3-(dimethylcarbamoylamino)piperidin-1-yl]-3-[4-[1-(dimethylcarbamoyl)-4-methylpiperidin-4-yl]anilino]pyrazine-2-carboxamide has a molecular weight of 551.70 g/mol, XLogP of 2.59, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(dimethylcarbamoylamino)piperidin-1-yl]-3-[4-[1-(dimethylcarbamoyl)-4-methylpiperidin-4-yl]anilino]pyrazine-2-carboxamide is sourced from PubChem (CID 118115193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).