N'-[3-[[4-[6-[5-(4-amino-5-fluoropentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]ethanimidamide;methoxymethane

C31H40ClF2N7O2 — CID 145398030

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

N'-[3-[[4-[6-[5-(4-amino-5-fluoropentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]ethanimidamide;methoxymethane (PubChem CID 145398030) has the molecular formula C31H40ClF2N7O2 and a molecular weight of 616.16 g/mol. Its IUPAC name is N'-[3-[[4-[6-[5-(4-amino-5-fluoropentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]ethanimidamide;methoxymethane.

Molecular Properties

• Compound Name: N'-[3-[[4-[6-[5-(4-amino-5-fluoropentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]ethanimidamide;methoxymethane
• PubChem CID: 145398030
• Molecular Formula: C31H40ClF2N7O2
• Molecular Weight: 616.16 g/mol
• Exact Mass: 615.29
• IUPAC Name: N'-[3-[[4-[6-[5-(4-amino-5-fluoropentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]ethanimidamide;methoxymethane
• SMILES: C/C(N)=N\CCCNCc1ccc(-n2cc3cc(-c4cc(CCCC(N)CF)cc(Cl)c4F)[nH]c3nc2=O)cc1.COC
• InChI: InChI=1S/C29H34ClF2N7O.C2H6O/c1-18(33)36-11-3-10-35-16-19-6-8-23(9-7-19)39-17-21-14-26(37-28(21)38-29(39)40)24-12-20(13-25(30)27(24)32)4-2-5-22(34)15-31;1-3-2/h6-9,12-14,17,22,35H,2-5,10-11,15-16,34H2,1H3,(H2,33,36)(H,37,38,40);1-2H3
• InChIKey: DSYJOLJMIHQSNE-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 136.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.16
LogP ≤ 5	4.91
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'}

Frequently Asked Questions

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

The IUPAC name of N'-[3-[[4-[6-[5-(4-amino-5-fluoropentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]ethanimidamide;methoxymethane (CID 145398030) is N'-[3-[[4-[6-[5-(4-amino-5-fluoropentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]ethanimidamide;methoxymethane.

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

The canonical SMILES for N'-[3-[[4-[6-[5-(4-amino-5-fluoropentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]ethanimidamide;methoxymethane is C/C(N)=N\CCCNCc1ccc(-n2cc3cc(-c4cc(CCCC(N)CF)cc(Cl)c4F)[nH]c3nc2=O)cc1.COC.

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

The InChIKey is DSYJOLJMIHQSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClF2N7O.C2H6O/c1-18(33)36-11-3-10-35-16-19-6-8-23(9-7-19)39-17-21-14-26(37-28(21)38-29(39)40)24-12-20(13-25(30)27(24)32)4-2-5-22(34)15-31;1-3-2/h6-9,12-14,17,22,35H,2-5,10-11,15-16,34H2,1H3,(H2,33,36)(H,37,38,40);1-2H3.

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

N'-[3-[[4-[6-[5-(4-amino-5-fluoropentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]ethanimidamide;methoxymethane has a molecular weight of 616.16 g/mol, XLogP of 4.91, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-[[4-[6-[5-(4-amino-5-fluoropentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]ethanimidamide;methoxymethane is sourced from PubChem (CID 145398030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).