2-[2-[5-[(4-ethylpiperazin-1-yl)methyl]-2-methylhepta-3,5-dienoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile

C27H33N7OS — CID 123255172

About 2-[2-[5-[(4-ethylpiperazin-1-yl)methyl]-2-methylhepta-3,5-dienoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile

2-[2-[5-[(4-ethylpiperazin-1-yl)methyl]-2-methylhepta-3,5-dienoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile (PubChem CID 123255172) has the molecular formula C27H33N7OS and a molecular weight of 503.68 g/mol. Its IUPAC name is 2-[2-[5-[(4-ethylpiperazin-1-yl)methyl]-2-methylhepta-3,5-dienoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile.

Molecular Properties

• Compound Name: 2-[2-[5-[(4-ethylpiperazin-1-yl)methyl]-2-methylhepta-3,5-dienoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile
• PubChem CID: 123255172
• Molecular Formula: C27H33N7OS
• Molecular Weight: 503.68 g/mol
• Exact Mass: 503.25
• IUPAC Name: 2-[2-[5-[(4-ethylpiperazin-1-yl)methyl]-2-methylhepta-3,5-dienoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile
• SMILES: CC=C(C=CC(C)COc1nccc(C(C#N)c2nc3cccnc3s2)n1)CN1CCN(CC)CC1
• InChI: InChI=1S/C27H33N7OS/c1-4-21(18-34-15-13-33(5-2)14-16-34)9-8-20(3)19-35-27-30-12-10-23(32-27)22(17-28)25-31-24-7-6-11-29-26(24)36-25/h4,6-12,20,22H,5,13-16,18-19H2,1-3H3
• InChIKey: UTQIVRYFWWUKME-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 91.06 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.68
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[(4-ethylpiperazin-1-yl)methyl]-2-methylhepta-3,5-dienoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile?

The IUPAC name of 2-[2-[5-[(4-ethylpiperazin-1-yl)methyl]-2-methylhepta-3,5-dienoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile (CID 123255172) is 2-[2-[5-[(4-ethylpiperazin-1-yl)methyl]-2-methylhepta-3,5-dienoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile.

What is the SMILES notation for 2-[2-[5-[(4-ethylpiperazin-1-yl)methyl]-2-methylhepta-3,5-dienoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile?

The canonical SMILES for 2-[2-[5-[(4-ethylpiperazin-1-yl)methyl]-2-methylhepta-3,5-dienoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile is CC=C(C=CC(C)COc1nccc(C(C#N)c2nc3cccnc3s2)n1)CN1CCN(CC)CC1.

What is the InChIKey of 2-[2-[5-[(4-ethylpiperazin-1-yl)methyl]-2-methylhepta-3,5-dienoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile?

The InChIKey is UTQIVRYFWWUKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7OS/c1-4-21(18-34-15-13-33(5-2)14-16-34)9-8-20(3)19-35-27-30-12-10-23(32-27)22(17-28)25-31-24-7-6-11-29-26(24)36-25/h4,6-12,20,22H,5,13-16,18-19H2,1-3H3.

What are the key properties of 2-[2-[5-[(4-ethylpiperazin-1-yl)methyl]-2-methylhepta-3,5-dienoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile?

2-[2-[5-[(4-ethylpiperazin-1-yl)methyl]-2-methylhepta-3,5-dienoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile has a molecular weight of 503.68 g/mol, XLogP of 4.29, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-[(4-ethylpiperazin-1-yl)methyl]-2-methylhepta-3,5-dienoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile is sourced from PubChem (CID 123255172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).