2-[3-[3-aminopropyl-[[4-[6-[2-fluoro-4-(piperidin-4-ylsulfamoyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]amino]propyl]guanidine

C31H41FN10O3S — CID 52953246

IUPAC2-[3-[3-aminopropyl-[[4-[6-[2-fluoro-4-(piperidin-4-ylsulfamoyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]amino]propyl]guanidine
SMILESNCCCN(CCCN=C(N)N)Cc1ccc(-n2cc3cc(-c4ccc(S(=O)(=O)NC5CCNCC5)cc4F)[nH]c3nc2=O)cc1
InChIInChI=1S/C31H41FN10O3S/c32-27-18-25(46(44,45)40-23-9-13-36-14-10-23)7-8-26(27)28-17-22-20-42(31(43)39-29(22)38-28)24-5-3-21(4-6-24)19-41(15-1-11-33)16-2-12-37-30(34)35/h3-8,17-18,20,23,36,40H,1-2,9-16,19,33H2,(H4,34,35,37)(H,38,39,43)
InChIKeySQZQJQDTONQHIR-UHFFFAOYSA-N
MW652.80 g/mol
LogP1.36
Rot. Bonds14

About 2-[3-[3-aminopropyl-[[4-[6-[2-fluoro-4-(piperidin-4-ylsulfamoyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]amino]propyl]guanidine

2-[3-[3-aminopropyl-[[4-[6-[2-fluoro-4-(piperidin-4-ylsulfamoyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]amino]propyl]guanidine (PubChem CID 52953246) has the molecular formula C31H41FN10O3S and a molecular weight of 652.80 g/mol. Its IUPAC name is 2-[3-[3-aminopropyl-[[4-[6-[2-fluoro-4-(piperidin-4-ylsulfamoyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]amino]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[3-aminopropyl-[[4-[6-[2-fluoro-4-(piperidin-4-ylsulfamoyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]amino]propyl]guanidine
PubChem CID52953246
Molecular FormulaC31H41FN10O3S
Molecular Weight652.80 g/mol
Exact Mass652.31
IUPAC Name2-[3-[3-aminopropyl-[[4-[6-[2-fluoro-4-(piperidin-4-ylsulfamoyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]amino]propyl]guanidine
SMILESNCCCN(CCCN=C(N)N)Cc1ccc(-n2cc3cc(-c4ccc(S(=O)(=O)NC5CCNCC5)cc4F)[nH]c3nc2=O)cc1
InChIInChI=1S/C31H41FN10O3S/c32-27-18-25(46(44,45)40-23-9-13-36-14-10-23)7-8-26(27)28-17-22-20-42(31(43)39-29(22)38-28)24-5-3-21(4-6-24)19-41(15-1-11-33)16-2-12-37-30(34)35/h3-8,17-18,20,23,36,40H,1-2,9-16,19,33H2,(H4,34,35,37)(H,38,39,43)
InChIKeySQZQJQDTONQHIR-UHFFFAOYSA-N
XLogP1.36
TPSA202.54 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.80
LogP ≤ 51.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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-[3-aminopropyl-[[4-[6-[2-fluoro-4-(piperidin-4-ylsulfamoyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]amino]propyl]guanidine?
The IUPAC name of 2-[3-[3-aminopropyl-[[4-[6-[2-fluoro-4-(piperidin-4-ylsulfamoyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]amino]propyl]guanidine (CID 52953246) is 2-[3-[3-aminopropyl-[[4-[6-[2-fluoro-4-(piperidin-4-ylsulfamoyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]amino]propyl]guanidine.
What is the SMILES notation for 2-[3-[3-aminopropyl-[[4-[6-[2-fluoro-4-(piperidin-4-ylsulfamoyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]amino]propyl]guanidine?
The canonical SMILES for 2-[3-[3-aminopropyl-[[4-[6-[2-fluoro-4-(piperidin-4-ylsulfamoyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]amino]propyl]guanidine is NCCCN(CCCN=C(N)N)Cc1ccc(-n2cc3cc(-c4ccc(S(=O)(=O)NC5CCNCC5)cc4F)[nH]c3nc2=O)cc1.
What is the InChIKey of 2-[3-[3-aminopropyl-[[4-[6-[2-fluoro-4-(piperidin-4-ylsulfamoyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]amino]propyl]guanidine?
The InChIKey is SQZQJQDTONQHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41FN10O3S/c32-27-18-25(46(44,45)40-23-9-13-36-14-10-23)7-8-26(27)28-17-22-20-42(31(43)39-29(22)38-28)24-5-3-21(4-6-24)19-41(15-1-11-33)16-2-12-37-30(34)35/h3-8,17-18,20,23,36,40H,1-2,9-16,19,33H2,(H4,34,35,37)(H,38,39,43).
What are the key properties of 2-[3-[3-aminopropyl-[[4-[6-[2-fluoro-4-(piperidin-4-ylsulfamoyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]amino]propyl]guanidine?
2-[3-[3-aminopropyl-[[4-[6-[2-fluoro-4-(piperidin-4-ylsulfamoyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]amino]propyl]guanidine has a molecular weight of 652.80 g/mol, XLogP of 1.36, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-aminopropyl-[[4-[6-[2-fluoro-4-(piperidin-4-ylsulfamoyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]amino]propyl]guanidine is sourced from PubChem (CID 52953246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).