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

C31H42ClFN8O — CID 145398205

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

N'-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]ethanimidamide;N-methylmethanamine (PubChem CID 145398205) has the molecular formula C31H42ClFN8O and a molecular weight of 597.18 g/mol. Its IUPAC name is N'-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]ethanimidamide;N-methylmethanamine.

Molecular Properties

• Compound Name: N'-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]ethanimidamide;N-methylmethanamine
• PubChem CID: 145398205
• Molecular Formula: C31H42ClFN8O
• Molecular Weight: 597.18 g/mol
• Exact Mass: 596.32
• IUPAC Name: N'-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]ethanimidamide;N-methylmethanamine
• SMILES: C/C(N)=N\CCCNCc1ccc(-n2cc3cc(-c4cc(CCCC(C)N)cc(Cl)c4F)[nH]c3nc2=O)cc1.CNC
• InChI: InChI=1S/C29H35ClFN7O.C2H7N/c1-18(32)5-3-6-21-13-24(27(31)25(30)14-21)26-15-22-17-38(29(39)37-28(22)36-26)23-9-7-20(8-10-23)16-34-11-4-12-35-19(2)33;1-3-2/h7-10,13-15,17-18,34H,3-6,11-12,16,32H2,1-2H3,(H2,33,35)(H,36,37,39);3H,1-2H3
• InChIKey: GDJMQVFVTXGPJT-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 139.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.18
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	5
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-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]ethanimidamide;N-methylmethanamine?

The IUPAC name of N'-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]ethanimidamide;N-methylmethanamine (CID 145398205) is N'-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]ethanimidamide;N-methylmethanamine.

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

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

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

The InChIKey is GDJMQVFVTXGPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClFN7O.C2H7N/c1-18(32)5-3-6-21-13-24(27(31)25(30)14-21)26-15-22-17-38(29(39)37-28(22)36-26)23-9-7-20(8-10-23)16-34-11-4-12-35-19(2)33;1-3-2/h7-10,13-15,17-18,34H,3-6,11-12,16,32H2,1-2H3,(H2,33,35)(H,36,37,39);3H,1-2H3.

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

N'-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]ethanimidamide;N-methylmethanamine has a molecular weight of 597.18 g/mol, XLogP of 4.54, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]ethanimidamide;N-methylmethanamine is sourced from PubChem (CID 145398205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).