2-[3-[[4-[6-[1-(3-fluoropropyl)piperidin-3-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine

C25H35FN8O — CID 66581903

IUPAC2-[3-[[4-[6-[1-(3-fluoropropyl)piperidin-3-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
SMILESNC(N)=NCCCNCc1ccc(-n2cc3cc(C4CCCN(CCCF)C4)[nH]c3nc2=O)cc1
InChIInChI=1S/C25H35FN8O/c26-9-2-13-33-12-1-4-19(16-33)22-14-20-17-34(25(35)32-23(20)31-22)21-7-5-18(6-8-21)15-29-10-3-11-30-24(27)28/h5-8,14,17,19,29H,1-4,9-13,15-16H2,(H4,27,28,30)(H,31,32,35)
InChIKeyPCGVGKOIINUQCA-UHFFFAOYSA-N
MW482.61 g/mol
LogP2.01
Rot. Bonds11

About 2-[3-[[4-[6-[1-(3-fluoropropyl)piperidin-3-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine

2-[3-[[4-[6-[1-(3-fluoropropyl)piperidin-3-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine (PubChem CID 66581903) has the molecular formula C25H35FN8O and a molecular weight of 482.61 g/mol. Its IUPAC name is 2-[3-[[4-[6-[1-(3-fluoropropyl)piperidin-3-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[[4-[6-[1-(3-fluoropropyl)piperidin-3-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
PubChem CID66581903
Molecular FormulaC25H35FN8O
Molecular Weight482.61 g/mol
Exact Mass482.29
IUPAC Name2-[3-[[4-[6-[1-(3-fluoropropyl)piperidin-3-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
SMILESNC(N)=NCCCNCc1ccc(-n2cc3cc(C4CCCN(CCCF)C4)[nH]c3nc2=O)cc1
InChIInChI=1S/C25H35FN8O/c26-9-2-13-33-12-1-4-19(16-33)22-14-20-17-34(25(35)32-23(20)31-22)21-7-5-18(6-8-21)15-29-10-3-11-30-24(27)28/h5-8,14,17,19,29H,1-4,9-13,15-16H2,(H4,27,28,30)(H,31,32,35)
InChIKeyPCGVGKOIINUQCA-UHFFFAOYSA-N
XLogP2.01
TPSA130.35 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 52.01
H-Bond Donors ≤ 54
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 2-[3-[[4-[6-[1-(3-fluoropropyl)piperidin-3-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine 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 2-[3-[[4-[6-[1-(3-fluoropropyl)piperidin-3-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?
The IUPAC name of 2-[3-[[4-[6-[1-(3-fluoropropyl)piperidin-3-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine (CID 66581903) is 2-[3-[[4-[6-[1-(3-fluoropropyl)piperidin-3-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine.
What is the SMILES notation for 2-[3-[[4-[6-[1-(3-fluoropropyl)piperidin-3-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?
The canonical SMILES for 2-[3-[[4-[6-[1-(3-fluoropropyl)piperidin-3-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine is NC(N)=NCCCNCc1ccc(-n2cc3cc(C4CCCN(CCCF)C4)[nH]c3nc2=O)cc1.
What is the InChIKey of 2-[3-[[4-[6-[1-(3-fluoropropyl)piperidin-3-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?
The InChIKey is PCGVGKOIINUQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FN8O/c26-9-2-13-33-12-1-4-19(16-33)22-14-20-17-34(25(35)32-23(20)31-22)21-7-5-18(6-8-21)15-29-10-3-11-30-24(27)28/h5-8,14,17,19,29H,1-4,9-13,15-16H2,(H4,27,28,30)(H,31,32,35).
What are the key properties of 2-[3-[[4-[6-[1-(3-fluoropropyl)piperidin-3-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?
2-[3-[[4-[6-[1-(3-fluoropropyl)piperidin-3-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine has a molecular weight of 482.61 g/mol, XLogP of 2.01, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-[6-[1-(3-fluoropropyl)piperidin-3-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine is sourced from PubChem (CID 66581903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).