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

C36H39F3N8O4 — CID 66581753

IUPACbenzyl N-[4-[3-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-(trifluoromethoxy)phenyl]butyl]carbamate
SMILESNC(N)=NCCCNCc1ccc(-n2cc3cc(-c4cc(CCCCNC(=O)OCc5ccccc5)cc(OC(F)(F)F)c4)[nH]c3nc2=O)cc1
InChIInChI=1S/C36H39F3N8O4/c37-36(38,39)51-30-18-26(9-4-5-15-44-35(49)50-23-25-7-2-1-3-8-25)17-27(19-30)31-20-28-22-47(34(48)46-32(28)45-31)29-12-10-24(11-13-29)21-42-14-6-16-43-33(40)41/h1-3,7-8,10-13,17-20,22,42H,4-6,9,14-16,21,23H2,(H,44,49)(H4,40,41,43)(H,45,46,48)
InChIKeyJYQYNIUOUIJFSR-UHFFFAOYSA-N
MW704.75 g/mol
LogP5.28
Rot. Bonds16

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

benzyl N-[4-[3-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-(trifluoromethoxy)phenyl]butyl]carbamate (PubChem CID 66581753) has the molecular formula C36H39F3N8O4 and a molecular weight of 704.75 g/mol. Its IUPAC name is benzyl N-[4-[3-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-(trifluoromethoxy)phenyl]butyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[3-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-(trifluoromethoxy)phenyl]butyl]carbamate
PubChem CID66581753
Molecular FormulaC36H39F3N8O4
Molecular Weight704.75 g/mol
Exact Mass704.30
IUPAC Namebenzyl N-[4-[3-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-(trifluoromethoxy)phenyl]butyl]carbamate
SMILESNC(N)=NCCCNCc1ccc(-n2cc3cc(-c4cc(CCCCNC(=O)OCc5ccccc5)cc(OC(F)(F)F)c4)[nH]c3nc2=O)cc1
InChIInChI=1S/C36H39F3N8O4/c37-36(38,39)51-30-18-26(9-4-5-15-44-35(49)50-23-25-7-2-1-3-8-25)17-27(19-30)31-20-28-22-47(34(48)46-32(28)45-31)29-12-10-24(11-13-29)21-42-14-6-16-43-33(40)41/h1-3,7-8,10-13,17-20,22,42H,4-6,9,14-16,21,23H2,(H,44,49)(H4,40,41,43)(H,45,46,48)
InChIKeyJYQYNIUOUIJFSR-UHFFFAOYSA-N
XLogP5.28
TPSA174.67 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.75
LogP ≤ 55.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[3-[3-[4-[[3-(diaminomethylideneamino)propylamino]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-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-(trifluoromethoxy)phenyl]butyl]carbamate (CID 66581753) is benzyl N-[4-[3-[3-[4-[[3-(diaminomethylideneamino)propylamino]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-(diaminomethylideneamino)propylamino]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-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-(trifluoromethoxy)phenyl]butyl]carbamate is NC(N)=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-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-(trifluoromethoxy)phenyl]butyl]carbamate?
The InChIKey is JYQYNIUOUIJFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39F3N8O4/c37-36(38,39)51-30-18-26(9-4-5-15-44-35(49)50-23-25-7-2-1-3-8-25)17-27(19-30)31-20-28-22-47(34(48)46-32(28)45-31)29-12-10-24(11-13-29)21-42-14-6-16-43-33(40)41/h1-3,7-8,10-13,17-20,22,42H,4-6,9,14-16,21,23H2,(H,44,49)(H4,40,41,43)(H,45,46,48).
What are the key properties of benzyl N-[4-[3-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-(trifluoromethoxy)phenyl]butyl]carbamate?
benzyl N-[4-[3-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-(trifluoromethoxy)phenyl]butyl]carbamate has a molecular weight of 704.75 g/mol, XLogP of 5.28, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[3-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-(trifluoromethoxy)phenyl]butyl]carbamate is sourced from PubChem (CID 66581753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).