1-[4-[6-(3-cyclohexa-1,3-dien-1-yloxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-(methylamino)but-2-en-1-one

C24H28N6O2 — CID 123153990

About 1-[4-[6-(3-cyclohexa-1,3-dien-1-yloxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-(methylamino)but-2-en-1-one

1-[4-[6-(3-cyclohexa-1,3-dien-1-yloxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-(methylamino)but-2-en-1-one (PubChem CID 123153990) has the molecular formula C24H28N6O2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 1-[4-[6-(3-cyclohexa-1,3-dien-1-yloxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-(methylamino)but-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[6-(3-cyclohexa-1,3-dien-1-yloxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-(methylamino)but-2-en-1-one
• PubChem CID: 123153990
• Molecular Formula: C24H28N6O2
• Molecular Weight: 432.53 g/mol
• Exact Mass: 432.23
• IUPAC Name: 1-[4-[6-(3-cyclohexa-1,3-dien-1-yloxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-(methylamino)but-2-en-1-one
• SMILES: CNCC=CC(=O)N1CCN(c2ncnc3[nH]c(C#CCOC4=CC=CCC4)cc23)CC1
• InChI: InChI=1S/C24H28N6O2/c1-25-11-5-10-22(31)29-12-14-30(15-13-29)24-21-17-19(28-23(21)26-18-27-24)7-6-16-32-20-8-3-2-4-9-20/h2-3,5,8,10,17-18,25H,4,9,11-16H2,1H3,(H,26,27,28)
• InChIKey: HMBCGMIZWCGGRL-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 86.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.53
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(3-cyclohexa-1,3-dien-1-yloxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-(methylamino)but-2-en-1-one?

The IUPAC name of 1-[4-[6-(3-cyclohexa-1,3-dien-1-yloxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-(methylamino)but-2-en-1-one (CID 123153990) is 1-[4-[6-(3-cyclohexa-1,3-dien-1-yloxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-(methylamino)but-2-en-1-one.

What is the SMILES notation for 1-[4-[6-(3-cyclohexa-1,3-dien-1-yloxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-(methylamino)but-2-en-1-one?

The canonical SMILES for 1-[4-[6-(3-cyclohexa-1,3-dien-1-yloxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-(methylamino)but-2-en-1-one is CNCC=CC(=O)N1CCN(c2ncnc3[nH]c(C#CCOC4=CC=CCC4)cc23)CC1.

What is the InChIKey of 1-[4-[6-(3-cyclohexa-1,3-dien-1-yloxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-(methylamino)but-2-en-1-one?

The InChIKey is HMBCGMIZWCGGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O2/c1-25-11-5-10-22(31)29-12-14-30(15-13-29)24-21-17-19(28-23(21)26-18-27-24)7-6-16-32-20-8-3-2-4-9-20/h2-3,5,8,10,17-18,25H,4,9,11-16H2,1H3,(H,26,27,28).

What are the key properties of 1-[4-[6-(3-cyclohexa-1,3-dien-1-yloxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-(methylamino)but-2-en-1-one?

1-[4-[6-(3-cyclohexa-1,3-dien-1-yloxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-(methylamino)but-2-en-1-one has a molecular weight of 432.53 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-(3-cyclohexa-1,3-dien-1-yloxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-(methylamino)but-2-en-1-one is sourced from PubChem (CID 123153990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).