[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[4-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]methanone

C28H43ClN6O6 — CID 162486508

About [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[4-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]methanone

[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[4-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]methanone (PubChem CID 162486508) has the molecular formula C28H43ClN6O6 and a molecular weight of 595.14 g/mol. Its IUPAC name is [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[4-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[4-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]methanone
• PubChem CID: 162486508
• Molecular Formula: C28H43ClN6O6
• Molecular Weight: 595.14 g/mol
• Exact Mass: 594.29
• IUPAC Name: [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[4-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]methanone
• SMILES: CCCOCCOCCOCCOCCN1CCN(C(=O)c2ccc(Nc3ncc(Cl)c(NC)n3)c(OC)c2)CC1
• InChI: InChI=1S/C28H43ClN6O6/c1-4-12-38-14-16-40-18-19-41-17-15-39-13-11-34-7-9-35(10-8-34)27(36)22-5-6-24(25(20-22)37-3)32-28-31-21-23(29)26(30-2)33-28/h5-6,20-21H,4,7-19H2,1-3H3,(H2,30,31,32,33)
• InChIKey: UFOIKAIWYJJHQQ-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 119.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.14
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[4-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]methanone?

The IUPAC name of [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[4-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]methanone (CID 162486508) is [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[4-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]methanone.

What is the SMILES notation for [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[4-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]methanone?

The canonical SMILES for [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[4-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]methanone is CCCOCCOCCOCCOCCN1CCN(C(=O)c2ccc(Nc3ncc(Cl)c(NC)n3)c(OC)c2)CC1.

What is the InChIKey of [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[4-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]methanone?

The InChIKey is UFOIKAIWYJJHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43ClN6O6/c1-4-12-38-14-16-40-18-19-41-17-15-39-13-11-34-7-9-35(10-8-34)27(36)22-5-6-24(25(20-22)37-3)32-28-31-21-23(29)26(30-2)33-28/h5-6,20-21H,4,7-19H2,1-3H3,(H2,30,31,32,33).

What are the key properties of [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[4-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]methanone?

[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[4-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]methanone has a molecular weight of 595.14 g/mol, XLogP of 3.16, 19 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[4-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 162486508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).