N-[2-[[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]amino]ethyl]acetamide

C27H33N7OS — CID 146197359

About N-[2-[[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]amino]ethyl]acetamide

N-[2-[[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]amino]ethyl]acetamide (PubChem CID 146197359) has the molecular formula C27H33N7OS and a molecular weight of 503.68 g/mol. Its IUPAC name is N-[2-[[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]amino]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]amino]ethyl]acetamide
• PubChem CID: 146197359
• Molecular Formula: C27H33N7OS
• Molecular Weight: 503.68 g/mol
• Exact Mass: 503.25
• IUPAC Name: N-[2-[[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]amino]ethyl]acetamide
• SMILES: CC(=O)NCCNc1cc2c(NC(C)c3ccc(-c4ccccc4CN(C)C)s3)nc(C)nc2cn1
• InChI: InChI=1S/C27H33N7OS/c1-17(24-10-11-25(36-24)21-9-7-6-8-20(21)16-34(4)5)31-27-22-14-26(29-13-12-28-19(3)35)30-15-23(22)32-18(2)33-27/h6-11,14-15,17H,12-13,16H2,1-5H3,(H,28,35)(H,29,30)(H,31,32,33)
• InChIKey: INJRIMZBYYXQCX-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 95.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.68
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]amino]ethyl]acetamide?

The IUPAC name of N-[2-[[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]amino]ethyl]acetamide (CID 146197359) is N-[2-[[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]amino]ethyl]acetamide.

What is the SMILES notation for N-[2-[[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]amino]ethyl]acetamide?

The canonical SMILES for N-[2-[[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]amino]ethyl]acetamide is CC(=O)NCCNc1cc2c(NC(C)c3ccc(-c4ccccc4CN(C)C)s3)nc(C)nc2cn1.

What is the InChIKey of N-[2-[[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]amino]ethyl]acetamide?

The InChIKey is INJRIMZBYYXQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7OS/c1-17(24-10-11-25(36-24)21-9-7-6-8-20(21)16-34(4)5)31-27-22-14-26(29-13-12-28-19(3)35)30-15-23(22)32-18(2)33-27/h6-11,14-15,17H,12-13,16H2,1-5H3,(H,28,35)(H,29,30)(H,31,32,33).

What are the key properties of N-[2-[[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]amino]ethyl]acetamide?

N-[2-[[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]amino]ethyl]acetamide has a molecular weight of 503.68 g/mol, XLogP of 4.84, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]amino]ethyl]acetamide is sourced from PubChem (CID 146197359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).