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

C21H28FN7O — CID 90212523

IUPAC2-(3-fluoropropyl)-1-[3-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
SMILESCc1cc2cn(-c3ccc(CNCCCN/C(N)=N/CCCF)cc3)c(=O)nc2[nH]1
InChIInChI=1S/C21H28FN7O/c1-15-12-17-14-29(21(30)28-19(17)27-15)18-6-4-16(5-7-18)13-24-9-3-11-26-20(23)25-10-2-8-22/h4-7,12,14,24H,2-3,8-11,13H2,1H3,(H3,23,25,26)(H,27,28,30)
InChIKeyJIVSGKNSCLDWJB-UHFFFAOYSA-N
MW413.50 g/mol
LogP1.77
Rot. Bonds10

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

2-(3-fluoropropyl)-1-[3-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine (PubChem CID 90212523) has the molecular formula C21H28FN7O and a molecular weight of 413.50 g/mol. Its IUPAC name is 2-(3-fluoropropyl)-1-[3-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine.

Molecular Properties

Compound Name2-(3-fluoropropyl)-1-[3-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
PubChem CID90212523
Molecular FormulaC21H28FN7O
Molecular Weight413.50 g/mol
Exact Mass413.23
IUPAC Name2-(3-fluoropropyl)-1-[3-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
SMILESCc1cc2cn(-c3ccc(CNCCCN/C(N)=N/CCCF)cc3)c(=O)nc2[nH]1
InChIInChI=1S/C21H28FN7O/c1-15-12-17-14-29(21(30)28-19(17)27-15)18-6-4-16(5-7-18)13-24-9-3-11-26-20(23)25-10-2-8-22/h4-7,12,14,24H,2-3,8-11,13H2,1H3,(H3,23,25,26)(H,27,28,30)
InChIKeyJIVSGKNSCLDWJB-UHFFFAOYSA-N
XLogP1.77
TPSA113.12 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 2-(3-fluoropropyl)-1-[3-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine?
The IUPAC name of 2-(3-fluoropropyl)-1-[3-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine (CID 90212523) is 2-(3-fluoropropyl)-1-[3-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine.
What is the SMILES notation for 2-(3-fluoropropyl)-1-[3-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine?
The canonical SMILES for 2-(3-fluoropropyl)-1-[3-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine is Cc1cc2cn(-c3ccc(CNCCCN/C(N)=N/CCCF)cc3)c(=O)nc2[nH]1.
What is the InChIKey of 2-(3-fluoropropyl)-1-[3-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine?
The InChIKey is JIVSGKNSCLDWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN7O/c1-15-12-17-14-29(21(30)28-19(17)27-15)18-6-4-16(5-7-18)13-24-9-3-11-26-20(23)25-10-2-8-22/h4-7,12,14,24H,2-3,8-11,13H2,1H3,(H3,23,25,26)(H,27,28,30).
What are the key properties of 2-(3-fluoropropyl)-1-[3-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine?
2-(3-fluoropropyl)-1-[3-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine has a molecular weight of 413.50 g/mol, XLogP of 1.77, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoropropyl)-1-[3-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine is sourced from PubChem (CID 90212523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).