1-[(3S)-3-[6-(benzylamino)-2-[3-fluoro-4-(2-methoxyethoxy)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one

C29H32FN7O3 — CID 118421149

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

1-[(3S)-3-[6-(benzylamino)-2-[3-fluoro-4-(2-methoxyethoxy)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 118421149) has the molecular formula C29H32FN7O3 and a molecular weight of 545.62 g/mol. Its IUPAC name is 1-[(3S)-3-[6-(benzylamino)-2-[3-fluoro-4-(2-methoxyethoxy)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-[6-(benzylamino)-2-[3-fluoro-4-(2-methoxyethoxy)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 118421149
• Molecular Formula: C29H32FN7O3
• Molecular Weight: 545.62 g/mol
• Exact Mass: 545.26
• IUPAC Name: 1-[(3S)-3-[6-(benzylamino)-2-[3-fluoro-4-(2-methoxyethoxy)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC[C@H](n2cnc3c(NCc4ccccc4)nc(Nc4ccc(OCCOC)c(F)c4)nc32)C1
• InChI: InChI=1S/C29H32FN7O3/c1-3-25(38)36-13-7-10-22(18-36)37-19-32-26-27(31-17-20-8-5-4-6-9-20)34-29(35-28(26)37)33-21-11-12-24(23(30)16-21)40-15-14-39-2/h3-6,8-9,11-12,16,19,22H,1,7,10,13-15,17-18H2,2H3,(H2,31,33,34,35)/t22-/m0/s1
• InChIKey: KVHHBTYJSVASEB-QFIPXVFZSA-N
• XLogP: 4.70
• TPSA: 106.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.62
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(3S)-3-[6-(benzylamino)-2-[3-fluoro-4-(2-methoxyethoxy)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one (CID 118421149) is 1-[(3S)-3-[6-(benzylamino)-2-[3-fluoro-4-(2-methoxyethoxy)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[(3S)-3-[6-(benzylamino)-2-[3-fluoro-4-(2-methoxyethoxy)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@H](n2cnc3c(NCc4ccccc4)nc(Nc4ccc(OCCOC)c(F)c4)nc32)C1.

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

The InChIKey is KVHHBTYJSVASEB-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H32FN7O3/c1-3-25(38)36-13-7-10-22(18-36)37-19-32-26-27(31-17-20-8-5-4-6-9-20)34-29(35-28(26)37)33-21-11-12-24(23(30)16-21)40-15-14-39-2/h3-6,8-9,11-12,16,19,22H,1,7,10,13-15,17-18H2,2H3,(H2,31,33,34,35)/t22-/m0/s1.

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

1-[(3S)-3-[6-(benzylamino)-2-[3-fluoro-4-(2-methoxyethoxy)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 545.62 g/mol, XLogP of 4.70, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[6-(benzylamino)-2-[3-fluoro-4-(2-methoxyethoxy)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118421149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).