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

C23H31ClN8O2S — CID 146309323

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

N-(2-aminoethyl)-N-benzyl-2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethanesulfonamide (PubChem CID 146309323) has the molecular formula C23H31ClN8O2S and a molecular weight of 519.08 g/mol. Its IUPAC name is N-(2-aminoethyl)-N-benzyl-2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethanesulfonamide.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-N-benzyl-2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethanesulfonamide
• PubChem CID: 146309323
• Molecular Formula: C23H31ClN8O2S
• Molecular Weight: 519.08 g/mol
• Exact Mass: 518.20
• IUPAC Name: N-(2-aminoethyl)-N-benzyl-2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethanesulfonamide
• SMILES: CN1CCN(c2nc(NCCS(=O)(=O)N(CCN)Cc3ccccc3)c3cc(Cl)ncc3n2)CC1
• InChI: InChI=1S/C23H31ClN8O2S/c1-30-10-12-31(13-11-30)23-28-20-16-27-21(24)15-19(20)22(29-23)26-8-14-35(33,34)32(9-7-25)17-18-5-3-2-4-6-18/h2-6,15-16H,7-14,17,25H2,1H3,(H,26,28,29)
• InChIKey: IZXQXVKPSPKZFP-UHFFFAOYSA-N
• XLogP: 1.63
• TPSA: 120.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.08
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(2-aminoethyl)-N-benzyl-2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethanesulfonamide (CID 146309323) is N-(2-aminoethyl)-N-benzyl-2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethanesulfonamide.

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

The canonical SMILES for N-(2-aminoethyl)-N-benzyl-2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethanesulfonamide is CN1CCN(c2nc(NCCS(=O)(=O)N(CCN)Cc3ccccc3)c3cc(Cl)ncc3n2)CC1.

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

The InChIKey is IZXQXVKPSPKZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN8O2S/c1-30-10-12-31(13-11-30)23-28-20-16-27-21(24)15-19(20)22(29-23)26-8-14-35(33,34)32(9-7-25)17-18-5-3-2-4-6-18/h2-6,15-16H,7-14,17,25H2,1H3,(H,26,28,29).

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

N-(2-aminoethyl)-N-benzyl-2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethanesulfonamide has a molecular weight of 519.08 g/mol, XLogP of 1.63, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethyl)-N-benzyl-2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethanesulfonamide is sourced from PubChem (CID 146309323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).