benzyl N-[4-[3-[3-[4-[(3-aminopropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-(trifluoromethoxy)phenyl]butyl]carbamate

C35H37F3N6O4 — CID 66581926

About benzyl N-[4-[3-[3-[4-[(3-aminopropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-(trifluoromethoxy)phenyl]butyl]carbamate

benzyl N-[4-[3-[3-[4-[(3-aminopropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-(trifluoromethoxy)phenyl]butyl]carbamate (PubChem CID 66581926) has the molecular formula C35H37F3N6O4 and a molecular weight of 662.71 g/mol. Its IUPAC name is benzyl N-[4-[3-[3-[4-[(3-aminopropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-(trifluoromethoxy)phenyl]butyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[4-[3-[3-[4-[(3-aminopropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-(trifluoromethoxy)phenyl]butyl]carbamate
• PubChem CID: 66581926
• Molecular Formula: C35H37F3N6O4
• Molecular Weight: 662.71 g/mol
• Exact Mass: 662.28
• IUPAC Name: benzyl N-[4-[3-[3-[4-[(3-aminopropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-(trifluoromethoxy)phenyl]butyl]carbamate
• SMILES: NCCCNCc1ccc(-n2cc3cc(-c4cc(CCCCNC(=O)OCc5ccccc5)cc(OC(F)(F)F)c4)[nH]c3nc2=O)cc1
• InChI: InChI=1S/C35H37F3N6O4/c36-35(37,38)48-30-18-26(9-4-5-16-41-34(46)47-23-25-7-2-1-3-8-25)17-27(19-30)31-20-28-22-44(33(45)43-32(28)42-31)29-12-10-24(11-13-29)21-40-15-6-14-39/h1-3,7-8,10-13,17-20,22,40H,4-6,9,14-16,21,23,39H2,(H,41,46)(H,42,43,45)
• InChIKey: ROKCTLQTLNIKMV-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 136.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.71
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[3-[3-[4-[(3-aminopropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-(trifluoromethoxy)phenyl]butyl]carbamate?

The IUPAC name of benzyl N-[4-[3-[3-[4-[(3-aminopropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-(trifluoromethoxy)phenyl]butyl]carbamate (CID 66581926) is benzyl N-[4-[3-[3-[4-[(3-aminopropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-(trifluoromethoxy)phenyl]butyl]carbamate.

What is the SMILES notation for benzyl N-[4-[3-[3-[4-[(3-aminopropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-(trifluoromethoxy)phenyl]butyl]carbamate?

The canonical SMILES for benzyl N-[4-[3-[3-[4-[(3-aminopropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-(trifluoromethoxy)phenyl]butyl]carbamate is NCCCNCc1ccc(-n2cc3cc(-c4cc(CCCCNC(=O)OCc5ccccc5)cc(OC(F)(F)F)c4)[nH]c3nc2=O)cc1.

What is the InChIKey of benzyl N-[4-[3-[3-[4-[(3-aminopropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-(trifluoromethoxy)phenyl]butyl]carbamate?

The InChIKey is ROKCTLQTLNIKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F3N6O4/c36-35(37,38)48-30-18-26(9-4-5-16-41-34(46)47-23-25-7-2-1-3-8-25)17-27(19-30)31-20-28-22-44(33(45)43-32(28)42-31)29-12-10-24(11-13-29)21-40-15-6-14-39/h1-3,7-8,10-13,17-20,22,40H,4-6,9,14-16,21,23,39H2,(H,41,46)(H,42,43,45).

What are the key properties of benzyl N-[4-[3-[3-[4-[(3-aminopropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-(trifluoromethoxy)phenyl]butyl]carbamate?

benzyl N-[4-[3-[3-[4-[(3-aminopropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-(trifluoromethoxy)phenyl]butyl]carbamate has a molecular weight of 662.71 g/mol, XLogP of 5.97, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[4-[3-[3-[4-[(3-aminopropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-(trifluoromethoxy)phenyl]butyl]carbamate is sourced from PubChem (CID 66581926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).