2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(3-methylphenyl)ethanesulfonamide

C21H26ClN7O2S — CID 146309259

About 2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(3-methylphenyl)ethanesulfonamide

2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(3-methylphenyl)ethanesulfonamide (PubChem CID 146309259) has the molecular formula C21H26ClN7O2S and a molecular weight of 476.01 g/mol. Its IUPAC name is 2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(3-methylphenyl)ethanesulfonamide.

Molecular Properties

• Compound Name: 2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(3-methylphenyl)ethanesulfonamide
• PubChem CID: 146309259
• Molecular Formula: C21H26ClN7O2S
• Molecular Weight: 476.01 g/mol
• Exact Mass: 475.16
• IUPAC Name: 2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(3-methylphenyl)ethanesulfonamide
• SMILES: Cc1cccc(NS(=O)(=O)CCNc2nc(N3CCN(C)CC3)nc3cnc(Cl)cc23)c1
• InChI: InChI=1S/C21H26ClN7O2S/c1-15-4-3-5-16(12-15)27-32(30,31)11-6-23-20-17-13-19(22)24-14-18(17)25-21(26-20)29-9-7-28(2)8-10-29/h3-5,12-14,27H,6-11H2,1-2H3,(H,23,25,26)
• InChIKey: OWCBGVWCYKLKLO-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 103.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.01
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(3-methylphenyl)ethanesulfonamide?

The IUPAC name of 2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(3-methylphenyl)ethanesulfonamide (CID 146309259) is 2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(3-methylphenyl)ethanesulfonamide.

What is the SMILES notation for 2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(3-methylphenyl)ethanesulfonamide?

The canonical SMILES for 2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(3-methylphenyl)ethanesulfonamide is Cc1cccc(NS(=O)(=O)CCNc2nc(N3CCN(C)CC3)nc3cnc(Cl)cc23)c1.

What is the InChIKey of 2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(3-methylphenyl)ethanesulfonamide?

The InChIKey is OWCBGVWCYKLKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN7O2S/c1-15-4-3-5-16(12-15)27-32(30,31)11-6-23-20-17-13-19(22)24-14-18(17)25-21(26-20)29-9-7-28(2)8-10-29/h3-5,12-14,27H,6-11H2,1-2H3,(H,23,25,26).

What are the key properties of 2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(3-methylphenyl)ethanesulfonamide?

2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(3-methylphenyl)ethanesulfonamide has a molecular weight of 476.01 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(3-methylphenyl)ethanesulfonamide is sourced from PubChem (CID 146309259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).