1-[3-[[8-[3-(2-methoxy-4-methylcyclohexa-1,5-dien-1-yl)oxyprop-1-ynyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one

C23H26N6O3 — CID 123558657

About 1-[3-[[8-[3-(2-methoxy-4-methylcyclohexa-1,5-dien-1-yl)oxyprop-1-ynyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[[8-[3-(2-methoxy-4-methylcyclohexa-1,5-dien-1-yl)oxyprop-1-ynyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 123558657) has the molecular formula C23H26N6O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is 1-[3-[[8-[3-(2-methoxy-4-methylcyclohexa-1,5-dien-1-yl)oxyprop-1-ynyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[[8-[3-(2-methoxy-4-methylcyclohexa-1,5-dien-1-yl)oxyprop-1-ynyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 123558657
• Molecular Formula: C23H26N6O3
• Molecular Weight: 434.50 g/mol
• Exact Mass: 434.21
• IUPAC Name: 1-[3-[[8-[3-(2-methoxy-4-methylcyclohexa-1,5-dien-1-yl)oxyprop-1-ynyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(Nc2ncnc3nc(C#CCOC4=C(OC)CC(C)C=C4)[nH]c23)C1
• InChI: InChI=1S/C23H26N6O3/c1-4-20(30)29-10-9-16(13-29)26-22-21-23(25-14-24-22)28-19(27-21)6-5-11-32-17-8-7-15(2)12-18(17)31-3/h4,7-8,14-16H,1,9-13H2,2-3H3,(H2,24,25,26,27,28)
• InChIKey: JDKYNFMEXVCBJX-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 105.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.50
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[3-[[8-[3-(2-methoxy-4-methylcyclohexa-1,5-dien-1-yl)oxyprop-1-ynyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[[8-[3-(2-methoxy-4-methylcyclohexa-1,5-dien-1-yl)oxyprop-1-ynyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (CID 123558657) is 1-[3-[[8-[3-(2-methoxy-4-methylcyclohexa-1,5-dien-1-yl)oxyprop-1-ynyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[[8-[3-(2-methoxy-4-methylcyclohexa-1,5-dien-1-yl)oxyprop-1-ynyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[[8-[3-(2-methoxy-4-methylcyclohexa-1,5-dien-1-yl)oxyprop-1-ynyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Nc2ncnc3nc(C#CCOC4=C(OC)CC(C)C=C4)[nH]c23)C1.

What is the InChIKey of 1-[3-[[8-[3-(2-methoxy-4-methylcyclohexa-1,5-dien-1-yl)oxyprop-1-ynyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is JDKYNFMEXVCBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3/c1-4-20(30)29-10-9-16(13-29)26-22-21-23(25-14-24-22)28-19(27-21)6-5-11-32-17-8-7-15(2)12-18(17)31-3/h4,7-8,14-16H,1,9-13H2,2-3H3,(H2,24,25,26,27,28).

What are the key properties of 1-[3-[[8-[3-(2-methoxy-4-methylcyclohexa-1,5-dien-1-yl)oxyprop-1-ynyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?

1-[3-[[8-[3-(2-methoxy-4-methylcyclohexa-1,5-dien-1-yl)oxyprop-1-ynyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 434.50 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[8-[3-(2-methoxy-4-methylcyclohexa-1,5-dien-1-yl)oxyprop-1-ynyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 123558657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).