3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one

C25H29FN6O — CID 66581838

IUPAC3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESNCCCN(CCCN)Cc1ccc(-n2cc3cc(-c4ccc(F)cc4)[nH]c3nc2=O)cc1
InChIInChI=1S/C25H29FN6O/c26-21-7-5-19(6-8-21)23-15-20-17-32(25(33)30-24(20)29-23)22-9-3-18(4-10-22)16-31(13-1-11-27)14-2-12-28/h3-10,15,17H,1-2,11-14,16,27-28H2,(H,29,30,33)
InChIKeyCPPLZMXXWMOFKV-UHFFFAOYSA-N
MW448.55 g/mol
LogP3.02
Rot. Bonds10

About 3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one

3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one (PubChem CID 66581838) has the molecular formula C25H29FN6O and a molecular weight of 448.55 g/mol. Its IUPAC name is 3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one
PubChem CID66581838
Molecular FormulaC25H29FN6O
Molecular Weight448.55 g/mol
Exact Mass448.24
IUPAC Name3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESNCCCN(CCCN)Cc1ccc(-n2cc3cc(-c4ccc(F)cc4)[nH]c3nc2=O)cc1
InChIInChI=1S/C25H29FN6O/c26-21-7-5-19(6-8-21)23-15-20-17-32(25(33)30-24(20)29-23)22-9-3-18(4-10-22)16-31(13-1-11-27)14-2-12-28/h3-10,15,17H,1-2,11-14,16,27-28H2,(H,29,30,33)
InChIKeyCPPLZMXXWMOFKV-UHFFFAOYSA-N
XLogP3.02
TPSA105.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one 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 3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The IUPAC name of 3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one (CID 66581838) is 3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The canonical SMILES for 3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one is NCCCN(CCCN)Cc1ccc(-n2cc3cc(-c4ccc(F)cc4)[nH]c3nc2=O)cc1.
What is the InChIKey of 3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The InChIKey is CPPLZMXXWMOFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6O/c26-21-7-5-19(6-8-21)23-15-20-17-32(25(33)30-24(20)29-23)22-9-3-18(4-10-22)16-31(13-1-11-27)14-2-12-28/h3-10,15,17H,1-2,11-14,16,27-28H2,(H,29,30,33).
What are the key properties of 3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one?
3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one has a molecular weight of 448.55 g/mol, XLogP of 3.02, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 66581838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).