N'-[3-[[1-[4-[6-[5-(4-aminobutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-methoxyethyl]amino]propyl]ethanimidamide;ethene

C32H41ClFN7O2 — CID 145398282

About N'-[3-[[1-[4-[6-[5-(4-aminobutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-methoxyethyl]amino]propyl]ethanimidamide;ethene

N'-[3-[[1-[4-[6-[5-(4-aminobutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-methoxyethyl]amino]propyl]ethanimidamide;ethene (PubChem CID 145398282) has the molecular formula C32H41ClFN7O2 and a molecular weight of 610.18 g/mol. Its IUPAC name is N'-[3-[[1-[4-[6-[5-(4-aminobutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-methoxyethyl]amino]propyl]ethanimidamide;ethene.

Molecular Properties

• Compound Name: N'-[3-[[1-[4-[6-[5-(4-aminobutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-methoxyethyl]amino]propyl]ethanimidamide;ethene
• PubChem CID: 145398282
• Molecular Formula: C32H41ClFN7O2
• Molecular Weight: 610.18 g/mol
• Exact Mass: 609.30
• IUPAC Name: N'-[3-[[1-[4-[6-[5-(4-aminobutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-methoxyethyl]amino]propyl]ethanimidamide;ethene
• SMILES: C=C.COCC(NCCC/N=C(\C)N)c1ccc(-n2cc3cc(-c4cc(CCCCN)cc(Cl)c4F)[nH]c3nc2=O)cc1
• InChI: InChI=1S/C30H37ClFN7O2.C2H4/c1-19(34)35-12-5-13-36-27(18-41-2)21-7-9-23(10-8-21)39-17-22-16-26(37-29(22)38-30(39)40)24-14-20(6-3-4-11-33)15-25(31)28(24)32;1-2/h7-10,14-17,27,36H,3-6,11-13,18,33H2,1-2H3,(H2,34,35)(H,37,38,40);1-2H2
• InChIKey: BYDMDVFKOKXUEH-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 136.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.18
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[3-[[1-[4-[6-[5-(4-aminobutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-methoxyethyl]amino]propyl]ethanimidamide;ethene?

The IUPAC name of N'-[3-[[1-[4-[6-[5-(4-aminobutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-methoxyethyl]amino]propyl]ethanimidamide;ethene (CID 145398282) is N'-[3-[[1-[4-[6-[5-(4-aminobutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-methoxyethyl]amino]propyl]ethanimidamide;ethene.

What is the SMILES notation for N'-[3-[[1-[4-[6-[5-(4-aminobutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-methoxyethyl]amino]propyl]ethanimidamide;ethene?

The canonical SMILES for N'-[3-[[1-[4-[6-[5-(4-aminobutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-methoxyethyl]amino]propyl]ethanimidamide;ethene is C=C.COCC(NCCC/N=C(\C)N)c1ccc(-n2cc3cc(-c4cc(CCCCN)cc(Cl)c4F)[nH]c3nc2=O)cc1.

What is the InChIKey of N'-[3-[[1-[4-[6-[5-(4-aminobutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-methoxyethyl]amino]propyl]ethanimidamide;ethene?

The InChIKey is BYDMDVFKOKXUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClFN7O2.C2H4/c1-19(34)35-12-5-13-36-27(18-41-2)21-7-9-23(10-8-21)39-17-22-16-26(37-29(22)38-30(39)40)24-14-20(6-3-4-11-33)15-25(31)28(24)32;1-2/h7-10,14-17,27,36H,3-6,11-13,18,33H2,1-2H3,(H2,34,35)(H,37,38,40);1-2H2.

What are the key properties of N'-[3-[[1-[4-[6-[5-(4-aminobutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-methoxyethyl]amino]propyl]ethanimidamide;ethene?

N'-[3-[[1-[4-[6-[5-(4-aminobutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-methoxyethyl]amino]propyl]ethanimidamide;ethene has a molecular weight of 610.18 g/mol, XLogP of 5.30, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-[[1-[4-[6-[5-(4-aminobutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-methoxyethyl]amino]propyl]ethanimidamide;ethene is sourced from PubChem (CID 145398282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).