1-[4-[2-[4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone

C35H37ClN8O3 — CID 140914692

About 1-[4-[2-[4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone

1-[4-[2-[4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone (PubChem CID 140914692) has the molecular formula C35H37ClN8O3 and a molecular weight of 653.19 g/mol. Its IUPAC name is 1-[4-[2-[4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone.

Molecular Properties

• Compound Name: 1-[4-[2-[4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone
• PubChem CID: 140914692
• Molecular Formula: C35H37ClN8O3
• Molecular Weight: 653.19 g/mol
• Exact Mass: 652.27
• IUPAC Name: 1-[4-[2-[4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone
• SMILES: COc1cc(CO)c(-c2cn3ccc(N4CCN(c5nccc(N6CCN(C(=O)Cc7ccccc7)CC6)n5)CC4)cc3n2)cc1Cl
• InChI: InChI=1S/C35H37ClN8O3/c1-47-31-20-26(24-45)28(22-29(31)36)30-23-44-10-8-27(21-33(44)38-30)40-11-17-43(18-12-40)35-37-9-7-32(39-35)41-13-15-42(16-14-41)34(46)19-25-5-3-2-4-6-25/h2-10,20-23,45H,11-19,24H2,1H3
• InChIKey: XRBNFGBUPYVKOI-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 102.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.19
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone?

The IUPAC name of 1-[4-[2-[4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone (CID 140914692) is 1-[4-[2-[4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone.

What is the SMILES notation for 1-[4-[2-[4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone?

The canonical SMILES for 1-[4-[2-[4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone is COc1cc(CO)c(-c2cn3ccc(N4CCN(c5nccc(N6CCN(C(=O)Cc7ccccc7)CC6)n5)CC4)cc3n2)cc1Cl.

What is the InChIKey of 1-[4-[2-[4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone?

The InChIKey is XRBNFGBUPYVKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37ClN8O3/c1-47-31-20-26(24-45)28(22-29(31)36)30-23-44-10-8-27(21-33(44)38-30)40-11-17-43(18-12-40)35-37-9-7-32(39-35)41-13-15-42(16-14-41)34(46)19-25-5-3-2-4-6-25/h2-10,20-23,45H,11-19,24H2,1H3.

What are the key properties of 1-[4-[2-[4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone?

1-[4-[2-[4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone has a molecular weight of 653.19 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone is sourced from PubChem (CID 140914692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).