1-[3-[6-(benzylamino)-2-[4-(2-morpholin-4-ylethylamino)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one

C32H39N9O2 — CID 144937279

About 1-[3-[6-(benzylamino)-2-[4-(2-morpholin-4-ylethylamino)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one

1-[3-[6-(benzylamino)-2-[4-(2-morpholin-4-ylethylamino)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 144937279) has the molecular formula C32H39N9O2 and a molecular weight of 581.73 g/mol. Its IUPAC name is 1-[3-[6-(benzylamino)-2-[4-(2-morpholin-4-ylethylamino)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[6-(benzylamino)-2-[4-(2-morpholin-4-ylethylamino)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 144937279
• Molecular Formula: C32H39N9O2
• Molecular Weight: 581.73 g/mol
• Exact Mass: 581.32
• IUPAC Name: 1-[3-[6-(benzylamino)-2-[4-(2-morpholin-4-ylethylamino)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCCC(n2cnc3c(NCc4ccccc4)nc(Nc4ccc(NCCN5CCOCC5)cc4)nc32)C1
• InChI: InChI=1S/C32H39N9O2/c1-2-28(42)40-15-6-9-27(22-40)41-23-35-29-30(34-21-24-7-4-3-5-8-24)37-32(38-31(29)41)36-26-12-10-25(11-13-26)33-14-16-39-17-19-43-20-18-39/h2-5,7-8,10-13,23,27,33H,1,6,9,14-22H2,(H2,34,36,37,38)
• InChIKey: DLSMLPGRCSBZJY-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 112.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.73
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-(benzylamino)-2-[4-(2-morpholin-4-ylethylamino)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[6-(benzylamino)-2-[4-(2-morpholin-4-ylethylamino)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one (CID 144937279) is 1-[3-[6-(benzylamino)-2-[4-(2-morpholin-4-ylethylamino)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[6-(benzylamino)-2-[4-(2-morpholin-4-ylethylamino)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[6-(benzylamino)-2-[4-(2-morpholin-4-ylethylamino)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(n2cnc3c(NCc4ccccc4)nc(Nc4ccc(NCCN5CCOCC5)cc4)nc32)C1.

What is the InChIKey of 1-[3-[6-(benzylamino)-2-[4-(2-morpholin-4-ylethylamino)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is DLSMLPGRCSBZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N9O2/c1-2-28(42)40-15-6-9-27(22-40)41-23-35-29-30(34-21-24-7-4-3-5-8-24)37-32(38-31(29)41)36-26-12-10-25(11-13-26)33-14-16-39-17-19-43-20-18-39/h2-5,7-8,10-13,23,27,33H,1,6,9,14-22H2,(H2,34,36,37,38).

What are the key properties of 1-[3-[6-(benzylamino)-2-[4-(2-morpholin-4-ylethylamino)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one?

1-[3-[6-(benzylamino)-2-[4-(2-morpholin-4-ylethylamino)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 581.73 g/mol, XLogP of 4.28, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[6-(benzylamino)-2-[4-(2-morpholin-4-ylethylamino)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 144937279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).