1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-propoxyphenyl]piperazin-1-yl]ethanone

C32H41ClN8O4 — CID 72546717

About 1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-propoxyphenyl]piperazin-1-yl]ethanone

1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-propoxyphenyl]piperazin-1-yl]ethanone (PubChem CID 72546717) has the molecular formula C32H41ClN8O4 and a molecular weight of 637.19 g/mol. Its IUPAC name is 1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-propoxyphenyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-propoxyphenyl]piperazin-1-yl]ethanone
• PubChem CID: 72546717
• Molecular Formula: C32H41ClN8O4
• Molecular Weight: 637.19 g/mol
• Exact Mass: 636.29
• IUPAC Name: 1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-propoxyphenyl]piperazin-1-yl]ethanone
• SMILES: CCCOc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1nc(Nc2ccc(N3CCN(C(C)=O)CC3)cc2OC)ncc1Cl
• InChI: InChI=1S/C32H41ClN8O4/c1-5-18-45-30-20-25(41-16-12-39(13-17-41)23(3)43)7-9-28(30)35-31-26(33)21-34-32(37-31)36-27-8-6-24(19-29(27)44-4)40-14-10-38(11-15-40)22(2)42/h6-9,19-21H,5,10-18H2,1-4H3,(H2,34,35,36,37)
• InChIKey: SNIVBCMQLZLTKZ-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 115.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.19
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-propoxyphenyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-propoxyphenyl]piperazin-1-yl]ethanone (CID 72546717) is 1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-propoxyphenyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-propoxyphenyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-propoxyphenyl]piperazin-1-yl]ethanone is CCCOc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1nc(Nc2ccc(N3CCN(C(C)=O)CC3)cc2OC)ncc1Cl.

What is the InChIKey of 1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-propoxyphenyl]piperazin-1-yl]ethanone?

The InChIKey is SNIVBCMQLZLTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41ClN8O4/c1-5-18-45-30-20-25(41-16-12-39(13-17-41)23(3)43)7-9-28(30)35-31-26(33)21-34-32(37-31)36-27-8-6-24(19-29(27)44-4)40-14-10-38(11-15-40)22(2)42/h6-9,19-21H,5,10-18H2,1-4H3,(H2,34,35,36,37).

What are the key properties of 1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-propoxyphenyl]piperazin-1-yl]ethanone?

1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-propoxyphenyl]piperazin-1-yl]ethanone has a molecular weight of 637.19 g/mol, XLogP of 4.75, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-propoxyphenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 72546717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).