acetylene;N-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-amine

C25H26N6OS — CID 143572406

About acetylene;N-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-amine

acetylene;N-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-amine (PubChem CID 143572406) has the molecular formula C25H26N6OS and a molecular weight of 458.59 g/mol. Its IUPAC name is acetylene;N-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-amine.

Molecular Properties

• Compound Name: acetylene;N-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-amine
• PubChem CID: 143572406
• Molecular Formula: C25H26N6OS
• Molecular Weight: 458.59 g/mol
• Exact Mass: 458.19
• IUPAC Name: acetylene;N-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-amine
• SMILES: C#C.C/C=C\C=C(/C)Nc1cc2nc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2s1
• InChI: InChI=1S/C23H24N6OS.C2H2/c1-3-4-6-15(2)25-20-13-19-21(31-20)23(29-9-11-30-12-10-29)27-22(26-19)16-7-5-8-18-17(16)14-24-28-18;1-2/h3-8,13-14,25H,9-12H2,1-2H3,(H,24,28);1-2H/b4-3-,15-6+
• InChIKey: YKPFOULTBWDJCR-HERZSCOTSA-N
• XLogP: 5.21
• TPSA: 78.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.59
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetylene;N-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-amine?

The IUPAC name of acetylene;N-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-amine (CID 143572406) is acetylene;N-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-amine.

What is the SMILES notation for acetylene;N-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-amine?

The canonical SMILES for acetylene;N-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-amine is C#C.C/C=C\C=C(/C)Nc1cc2nc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2s1.

What is the InChIKey of acetylene;N-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-amine?

The InChIKey is YKPFOULTBWDJCR-HERZSCOTSA-N. The full InChI is InChI=1S/C23H24N6OS.C2H2/c1-3-4-6-15(2)25-20-13-19-21(31-20)23(29-9-11-30-12-10-29)27-22(26-19)16-7-5-8-18-17(16)14-24-28-18;1-2/h3-8,13-14,25H,9-12H2,1-2H3,(H,24,28);1-2H/b4-3-,15-6+;.

What are the key properties of acetylene;N-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-amine?

acetylene;N-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-amine has a molecular weight of 458.59 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;N-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-amine is sourced from PubChem (CID 143572406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).