N'-[3-[[4-[6-[3-(4-amino-5-methoxypentyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]ethanimidamide;cyclopropane

C34H44F3N7O2 — CID 145398242

About N'-[3-[[4-[6-[3-(4-amino-5-methoxypentyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]ethanimidamide;cyclopropane

N'-[3-[[4-[6-[3-(4-amino-5-methoxypentyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]ethanimidamide;cyclopropane (PubChem CID 145398242) has the molecular formula C34H44F3N7O2 and a molecular weight of 639.77 g/mol. Its IUPAC name is N'-[3-[[4-[6-[3-(4-amino-5-methoxypentyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]ethanimidamide;cyclopropane.

Molecular Properties

• Compound Name: N'-[3-[[4-[6-[3-(4-amino-5-methoxypentyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]ethanimidamide;cyclopropane
• PubChem CID: 145398242
• Molecular Formula: C34H44F3N7O2
• Molecular Weight: 639.77 g/mol
• Exact Mass: 639.35
• IUPAC Name: N'-[3-[[4-[6-[3-(4-amino-5-methoxypentyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]ethanimidamide;cyclopropane
• SMILES: C1CC1.COCC(N)CCCc1cc(-c2cc3cn(-c4ccc(CNCCC/N=C(\C)N)cc4)c(=O)nc3[nH]2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C31H38F3N7O2.C3H6/c1-20(35)38-12-4-11-37-17-21-7-9-27(10-8-21)41-18-24-16-28(39-29(24)40-30(41)42)23-13-22(5-3-6-26(36)19-43-2)14-25(15-23)31(32,33)34;1-2-3-1/h7-10,13-16,18,26,37H,3-6,11-12,17,19,36H2,1-2H3,(H2,35,38)(H,39,40,42);1-3H2
• InChIKey: BAHLIADWGDINMS-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 136.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.77
LogP ≤ 5	5.72
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-[3-(4-amino-5-methoxypentyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]ethanimidamide;cyclopropane?

The IUPAC name of N'-[3-[[4-[6-[3-(4-amino-5-methoxypentyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]ethanimidamide;cyclopropane (CID 145398242) is N'-[3-[[4-[6-[3-(4-amino-5-methoxypentyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]ethanimidamide;cyclopropane.

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

The canonical SMILES for N'-[3-[[4-[6-[3-(4-amino-5-methoxypentyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]ethanimidamide;cyclopropane is C1CC1.COCC(N)CCCc1cc(-c2cc3cn(-c4ccc(CNCCC/N=C(\C)N)cc4)c(=O)nc3[nH]2)cc(C(F)(F)F)c1.

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

The InChIKey is BAHLIADWGDINMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F3N7O2.C3H6/c1-20(35)38-12-4-11-37-17-21-7-9-27(10-8-21)41-18-24-16-28(39-29(24)40-30(41)42)23-13-22(5-3-6-26(36)19-43-2)14-25(15-23)31(32,33)34;1-2-3-1/h7-10,13-16,18,26,37H,3-6,11-12,17,19,36H2,1-2H3,(H2,35,38)(H,39,40,42);1-3H2.

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

N'-[3-[[4-[6-[3-(4-amino-5-methoxypentyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]ethanimidamide;cyclopropane has a molecular weight of 639.77 g/mol, XLogP of 5.72, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-[[4-[6-[3-(4-amino-5-methoxypentyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]ethanimidamide;cyclopropane is sourced from PubChem (CID 145398242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).