2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(pyridin-3-ylmethyl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide

C28H29ClN8O3 — CID 22488681

About 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(pyridin-3-ylmethyl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide

2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(pyridin-3-ylmethyl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide (PubChem CID 22488681) has the molecular formula C28H29ClN8O3 and a molecular weight of 561.05 g/mol. Its IUPAC name is 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(pyridin-3-ylmethyl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(pyridin-3-ylmethyl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide
• PubChem CID: 22488681
• Molecular Formula: C28H29ClN8O3
• Molecular Weight: 561.05 g/mol
• Exact Mass: 560.21
• IUPAC Name: 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(pyridin-3-ylmethyl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide
• SMILES: O=C(CC1CN(Cc2cccnc2)CCN1c1cc(Cl)nc(-n2ccnc2)n1)NCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C28H29ClN8O3/c29-25-14-26(34-28(33-25)36-7-6-31-19-36)37-9-8-35(17-21-2-1-5-30-15-21)18-22(37)13-27(38)32-16-20-3-4-23-24(12-20)40-11-10-39-23/h1-7,12,14-15,19,22H,8-11,13,16-18H2,(H,32,38)
• InChIKey: JWLJMZMAAZTOMX-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 110.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.05
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(pyridin-3-ylmethyl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide?

The IUPAC name of 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(pyridin-3-ylmethyl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide (CID 22488681) is 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(pyridin-3-ylmethyl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide.

What is the SMILES notation for 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(pyridin-3-ylmethyl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide?

The canonical SMILES for 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(pyridin-3-ylmethyl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide is O=C(CC1CN(Cc2cccnc2)CCN1c1cc(Cl)nc(-n2ccnc2)n1)NCc1ccc2c(c1)OCCO2.

What is the InChIKey of 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(pyridin-3-ylmethyl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide?

The InChIKey is JWLJMZMAAZTOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN8O3/c29-25-14-26(34-28(33-25)36-7-6-31-19-36)37-9-8-35(17-21-2-1-5-30-15-21)18-22(37)13-27(38)32-16-20-3-4-23-24(12-20)40-11-10-39-23/h1-7,12,14-15,19,22H,8-11,13,16-18H2,(H,32,38).

What are the key properties of 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(pyridin-3-ylmethyl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide?

2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(pyridin-3-ylmethyl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide has a molecular weight of 561.05 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(pyridin-3-ylmethyl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide is sourced from PubChem (CID 22488681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).