2-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]-5-phenyl-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine

C24H21N5S — CID 146424626

About 2-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]-5-phenyl-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine

2-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]-5-phenyl-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 146424626) has the molecular formula C24H21N5S and a molecular weight of 411.53 g/mol. Its IUPAC name is 2-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]-5-phenyl-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]-5-phenyl-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
• PubChem CID: 146424626
• Molecular Formula: C24H21N5S
• Molecular Weight: 411.53 g/mol
• Exact Mass: 411.15
• IUPAC Name: 2-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]-5-phenyl-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
• SMILES: C=N/C(=C\C=C/C)c1nc(NCc2ccccn2)c2c(-c3ccccc3)csc2n1
• InChI: InChI=1S/C24H21N5S/c1-3-4-13-20(25-2)22-28-23(27-15-18-12-8-9-14-26-18)21-19(16-30-24(21)29-22)17-10-6-5-7-11-17/h3-14,16H,2,15H2,1H3,(H,27,28,29)/b4-3-,20-13-
• InChIKey: CHPCMOCZLQUTGS-DROOXVMESA-N
• XLogP: 5.98
• TPSA: 63.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.53
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]-5-phenyl-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?

The IUPAC name of 2-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]-5-phenyl-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine (CID 146424626) is 2-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]-5-phenyl-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 2-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]-5-phenyl-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 2-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]-5-phenyl-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine is C=N/C(=C\C=C/C)c1nc(NCc2ccccn2)c2c(-c3ccccc3)csc2n1.

What is the InChIKey of 2-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]-5-phenyl-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?

The InChIKey is CHPCMOCZLQUTGS-DROOXVMESA-N. The full InChI is InChI=1S/C24H21N5S/c1-3-4-13-20(25-2)22-28-23(27-15-18-12-8-9-14-26-18)21-19(16-30-24(21)29-22)17-10-6-5-7-11-17/h3-14,16H,2,15H2,1H3,(H,27,28,29)/b4-3-,20-13-.

What are the key properties of 2-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]-5-phenyl-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?

2-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]-5-phenyl-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 411.53 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]-5-phenyl-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 146424626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).