N-[4-[3-methyl-4-(thiophen-3-ylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide

C23H21N5OS — CID 54007809

About N-[4-[3-methyl-4-(thiophen-3-ylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide

N-[4-[3-methyl-4-(thiophen-3-ylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide (PubChem CID 54007809) has the molecular formula C23H21N5OS and a molecular weight of 415.52 g/mol. Its IUPAC name is N-[4-[3-methyl-4-(thiophen-3-ylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide.

Molecular Properties

• Compound Name: N-[4-[3-methyl-4-(thiophen-3-ylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide
• PubChem CID: 54007809
• Molecular Formula: C23H21N5OS
• Molecular Weight: 415.52 g/mol
• Exact Mass: 415.15
• IUPAC Name: N-[4-[3-methyl-4-(thiophen-3-ylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide
• SMILES: CC=CC(=O)Nc1cc2c(Nc3ccc(Cc4ccsc4)c(C)c3)ncnc2cn1
• InChI: InChI=1S/C23H21N5OS/c1-3-4-22(29)28-21-11-19-20(12-24-21)25-14-26-23(19)27-18-6-5-17(15(2)9-18)10-16-7-8-30-13-16/h3-9,11-14H,10H2,1-2H3,(H,24,28,29)(H,25,26,27)
• InChIKey: KQCWTFVEBADGOC-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 79.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.52
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-methyl-4-(thiophen-3-ylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide?

The IUPAC name of N-[4-[3-methyl-4-(thiophen-3-ylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide (CID 54007809) is N-[4-[3-methyl-4-(thiophen-3-ylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide.

What is the SMILES notation for N-[4-[3-methyl-4-(thiophen-3-ylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide?

The canonical SMILES for N-[4-[3-methyl-4-(thiophen-3-ylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide is CC=CC(=O)Nc1cc2c(Nc3ccc(Cc4ccsc4)c(C)c3)ncnc2cn1.

What is the InChIKey of N-[4-[3-methyl-4-(thiophen-3-ylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide?

The InChIKey is KQCWTFVEBADGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5OS/c1-3-4-22(29)28-21-11-19-20(12-24-21)25-14-26-23(19)27-18-6-5-17(15(2)9-18)10-16-7-8-30-13-16/h3-9,11-14H,10H2,1-2H3,(H,24,28,29)(H,25,26,27).

What are the key properties of N-[4-[3-methyl-4-(thiophen-3-ylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide?

N-[4-[3-methyl-4-(thiophen-3-ylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide has a molecular weight of 415.52 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-methyl-4-(thiophen-3-ylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide is sourced from PubChem (CID 54007809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).