4-[6-[3-(4-aminobutyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-N-[3-(diaminomethylideneamino)propyl]benzamide

C28H31F3N8O2 — CID 66581623

IUPAC4-[6-[3-(4-aminobutyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-N-[3-(diaminomethylideneamino)propyl]benzamide
SMILESNCCCCc1cc(-c2cc3cn(-c4ccc(C(=O)NCCCN=C(N)N)cc4)c(=O)nc3[nH]2)cc(C(F)(F)F)c1
InChIInChI=1S/C28H31F3N8O2/c29-28(30,31)21-13-17(4-1-2-9-32)12-19(14-21)23-15-20-16-39(27(41)38-24(20)37-23)22-7-5-18(6-8-22)25(40)35-10-3-11-36-26(33)34/h5-8,12-16H,1-4,9-11,32H2,(H,35,40)(H4,33,34,36)(H,37,38,41)
InChIKeyQEYQGLIMBSJLJZ-UHFFFAOYSA-N
MW568.60 g/mol
LogP3.07
Rot. Bonds11

About 4-[6-[3-(4-aminobutyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-N-[3-(diaminomethylideneamino)propyl]benzamide

4-[6-[3-(4-aminobutyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-N-[3-(diaminomethylideneamino)propyl]benzamide (PubChem CID 66581623) has the molecular formula C28H31F3N8O2 and a molecular weight of 568.60 g/mol. Its IUPAC name is 4-[6-[3-(4-aminobutyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-N-[3-(diaminomethylideneamino)propyl]benzamide.

Molecular Properties

Compound Name4-[6-[3-(4-aminobutyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-N-[3-(diaminomethylideneamino)propyl]benzamide
PubChem CID66581623
Molecular FormulaC28H31F3N8O2
Molecular Weight568.60 g/mol
Exact Mass568.25
IUPAC Name4-[6-[3-(4-aminobutyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-N-[3-(diaminomethylideneamino)propyl]benzamide
SMILESNCCCCc1cc(-c2cc3cn(-c4ccc(C(=O)NCCCN=C(N)N)cc4)c(=O)nc3[nH]2)cc(C(F)(F)F)c1
InChIInChI=1S/C28H31F3N8O2/c29-28(30,31)21-13-17(4-1-2-9-32)12-19(14-21)23-15-20-16-39(27(41)38-24(20)37-23)22-7-5-18(6-8-22)25(40)35-10-3-11-36-26(33)34/h5-8,12-16H,1-4,9-11,32H2,(H,35,40)(H4,33,34,36)(H,37,38,41)
InChIKeyQEYQGLIMBSJLJZ-UHFFFAOYSA-N
XLogP3.07
TPSA170.20 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.60
LogP ≤ 53.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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'}

Analyze 4-[6-[3-(4-aminobutyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-N-[3-(diaminomethylideneamino)propyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[6-[3-(4-aminobutyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-N-[3-(diaminomethylideneamino)propyl]benzamide?
The IUPAC name of 4-[6-[3-(4-aminobutyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-N-[3-(diaminomethylideneamino)propyl]benzamide (CID 66581623) is 4-[6-[3-(4-aminobutyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-N-[3-(diaminomethylideneamino)propyl]benzamide.
What is the SMILES notation for 4-[6-[3-(4-aminobutyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-N-[3-(diaminomethylideneamino)propyl]benzamide?
The canonical SMILES for 4-[6-[3-(4-aminobutyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-N-[3-(diaminomethylideneamino)propyl]benzamide is NCCCCc1cc(-c2cc3cn(-c4ccc(C(=O)NCCCN=C(N)N)cc4)c(=O)nc3[nH]2)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[6-[3-(4-aminobutyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-N-[3-(diaminomethylideneamino)propyl]benzamide?
The InChIKey is QEYQGLIMBSJLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N8O2/c29-28(30,31)21-13-17(4-1-2-9-32)12-19(14-21)23-15-20-16-39(27(41)38-24(20)37-23)22-7-5-18(6-8-22)25(40)35-10-3-11-36-26(33)34/h5-8,12-16H,1-4,9-11,32H2,(H,35,40)(H4,33,34,36)(H,37,38,41).
What are the key properties of 4-[6-[3-(4-aminobutyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-N-[3-(diaminomethylideneamino)propyl]benzamide?
4-[6-[3-(4-aminobutyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-N-[3-(diaminomethylideneamino)propyl]benzamide has a molecular weight of 568.60 g/mol, XLogP of 3.07, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[3-(4-aminobutyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-N-[3-(diaminomethylideneamino)propyl]benzamide is sourced from PubChem (CID 66581623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).