[4-[[3-(bromomethyl)cyclobutyl]methyl]piperazin-1-yl]-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone

C23H30BrClN6O2 — CID 170334834

About [4-[[3-(bromomethyl)cyclobutyl]methyl]piperazin-1-yl]-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone

[4-[[3-(bromomethyl)cyclobutyl]methyl]piperazin-1-yl]-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone (PubChem CID 170334834) has the molecular formula C23H30BrClN6O2 and a molecular weight of 537.89 g/mol. Its IUPAC name is [4-[[3-(bromomethyl)cyclobutyl]methyl]piperazin-1-yl]-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone.

Molecular Properties

• Compound Name: [4-[[3-(bromomethyl)cyclobutyl]methyl]piperazin-1-yl]-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone
• PubChem CID: 170334834
• Molecular Formula: C23H30BrClN6O2
• Molecular Weight: 537.89 g/mol
• Exact Mass: 536.13
• IUPAC Name: [4-[[3-(bromomethyl)cyclobutyl]methyl]piperazin-1-yl]-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone
• SMILES: CNc1nc(Nc2ccc(C(=O)N3CCN(CC4CC(CBr)C4)CC3)cc2OC)ncc1Cl
• InChI: InChI=1S/C23H30BrClN6O2/c1-26-21-18(25)13-27-23(29-21)28-19-4-3-17(11-20(19)33-2)22(32)31-7-5-30(6-8-31)14-16-9-15(10-16)12-24/h3-4,11,13,15-16H,5-10,12,14H2,1-2H3,(H2,26,27,28,29)
• InChIKey: XPMLJJPRBNUIQS-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 82.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.89
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [4-[[3-(bromomethyl)cyclobutyl]methyl]piperazin-1-yl]-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone (CID 170334834) is [4-[[3-(bromomethyl)cyclobutyl]methyl]piperazin-1-yl]-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone.

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

The canonical SMILES for [4-[[3-(bromomethyl)cyclobutyl]methyl]piperazin-1-yl]-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone is CNc1nc(Nc2ccc(C(=O)N3CCN(CC4CC(CBr)C4)CC3)cc2OC)ncc1Cl.

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

The InChIKey is XPMLJJPRBNUIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BrClN6O2/c1-26-21-18(25)13-27-23(29-21)28-19-4-3-17(11-20(19)33-2)22(32)31-7-5-30(6-8-31)14-16-9-15(10-16)12-24/h3-4,11,13,15-16H,5-10,12,14H2,1-2H3,(H2,26,27,28,29).

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

[4-[[3-(bromomethyl)cyclobutyl]methyl]piperazin-1-yl]-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone has a molecular weight of 537.89 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[3-(bromomethyl)cyclobutyl]methyl]piperazin-1-yl]-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone is sourced from PubChem (CID 170334834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).