tert-butyl 4-[4-[[3-carbamoyl-6-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate

C26H40N10O4 — CID 118115760

About tert-butyl 4-[4-[[3-carbamoyl-6-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[[3-carbamoyl-6-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 118115760) has the molecular formula C26H40N10O4 and a molecular weight of 556.67 g/mol. Its IUPAC name is tert-butyl 4-[4-[[3-carbamoyl-6-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[3-carbamoyl-6-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 118115760
• Molecular Formula: C26H40N10O4
• Molecular Weight: 556.67 g/mol
• Exact Mass: 556.32
• IUPAC Name: tert-butyl 4-[4-[[3-carbamoyl-6-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: CN(C)C(=O)NC1CCCN(c2cnc(C(N)=O)c(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)n2)C1
• InChI: InChI=1S/C26H40N10O4/c1-26(2,3)40-25(39)34-11-8-19(9-12-34)36-16-18(13-29-36)30-23-21(22(27)37)28-14-20(32-23)35-10-6-7-17(15-35)31-24(38)33(4)5/h13-14,16-17,19H,6-12,15H2,1-5H3,(H2,27,37)(H,30,32)(H,31,38)
• InChIKey: OHKHARJWBBQMQI-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 163.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.67
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[3-carbamoyl-6-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[3-carbamoyl-6-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (CID 118115760) is tert-butyl 4-[4-[[3-carbamoyl-6-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[[3-carbamoyl-6-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[[3-carbamoyl-6-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is CN(C)C(=O)NC1CCCN(c2cnc(C(N)=O)c(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)n2)C1.

What is the InChIKey of tert-butyl 4-[4-[[3-carbamoyl-6-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is OHKHARJWBBQMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N10O4/c1-26(2,3)40-25(39)34-11-8-19(9-12-34)36-16-18(13-29-36)30-23-21(22(27)37)28-14-20(32-23)35-10-6-7-17(15-35)31-24(38)33(4)5/h13-14,16-17,19H,6-12,15H2,1-5H3,(H2,27,37)(H,30,32)(H,31,38).

What are the key properties of tert-butyl 4-[4-[[3-carbamoyl-6-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[[3-carbamoyl-6-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 556.67 g/mol, XLogP of 2.33, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[3-carbamoyl-6-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 118115760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).