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

C32H43FN10O2S — CID 66581609

IUPAC2-[3-[3-aminopropyl-[[4-[6-[2-fluoro-4-(piperidin-4-ylsulfamoyl)phenyl]-2-methylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]amino]propyl]guanidine
SMILESC=C1N=c2[nH]c(-c3ccc(S(=O)(=O)NC4CCNCC4)cc3F)cc2=CN1c1ccc(CN(CCCN)CCCN=C(N)N)cc1
InChIInChI=1S/C32H43FN10O2S/c1-22-39-31-24(18-30(40-31)28-9-8-27(19-29(28)33)46(44,45)41-25-10-14-37-15-11-25)21-43(22)26-6-4-23(5-7-26)20-42(16-2-12-34)17-3-13-38-32(35)36/h4-9,18-19,21,25,37,41H,1-3,10-17,20,34H2,(H,39,40)(H4,35,36,38)
InChIKeyNVCWFZXSQKRRFG-UHFFFAOYSA-N
MW650.83 g/mol
LogP1.01
Rot. Bonds14

About 2-[3-[3-aminopropyl-[[4-[6-[2-fluoro-4-(piperidin-4-ylsulfamoyl)phenyl]-2-methylidene-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-methylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]amino]propyl]guanidine (PubChem CID 66581609) has the molecular formula C32H43FN10O2S and a molecular weight of 650.83 g/mol. Its IUPAC name is 2-[3-[3-aminopropyl-[[4-[6-[2-fluoro-4-(piperidin-4-ylsulfamoyl)phenyl]-2-methylidene-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-methylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]amino]propyl]guanidine
PubChem CID66581609
Molecular FormulaC32H43FN10O2S
Molecular Weight650.83 g/mol
Exact Mass650.33
IUPAC Name2-[3-[3-aminopropyl-[[4-[6-[2-fluoro-4-(piperidin-4-ylsulfamoyl)phenyl]-2-methylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]amino]propyl]guanidine
SMILESC=C1N=c2[nH]c(-c3ccc(S(=O)(=O)NC4CCNCC4)cc3F)cc2=CN1c1ccc(CN(CCCN)CCCN=C(N)N)cc1
InChIInChI=1S/C32H43FN10O2S/c1-22-39-31-24(18-30(40-31)28-9-8-27(19-29(28)33)46(44,45)41-25-10-14-37-15-11-25)21-43(22)26-6-4-23(5-7-26)20-42(16-2-12-34)17-3-13-38-32(35)36/h4-9,18-19,21,25,37,41H,1-3,10-17,20,34H2,(H,39,40)(H4,35,36,38)
InChIKeyNVCWFZXSQKRRFG-UHFFFAOYSA-N
XLogP1.01
TPSA183.25 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.83
LogP ≤ 51.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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-methylidene-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-methylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]amino]propyl]guanidine (CID 66581609) is 2-[3-[3-aminopropyl-[[4-[6-[2-fluoro-4-(piperidin-4-ylsulfamoyl)phenyl]-2-methylidene-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-methylidene-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-methylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]amino]propyl]guanidine is C=C1N=c2[nH]c(-c3ccc(S(=O)(=O)NC4CCNCC4)cc3F)cc2=CN1c1ccc(CN(CCCN)CCCN=C(N)N)cc1.
What is the InChIKey of 2-[3-[3-aminopropyl-[[4-[6-[2-fluoro-4-(piperidin-4-ylsulfamoyl)phenyl]-2-methylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]amino]propyl]guanidine?
The InChIKey is NVCWFZXSQKRRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43FN10O2S/c1-22-39-31-24(18-30(40-31)28-9-8-27(19-29(28)33)46(44,45)41-25-10-14-37-15-11-25)21-43(22)26-6-4-23(5-7-26)20-42(16-2-12-34)17-3-13-38-32(35)36/h4-9,18-19,21,25,37,41H,1-3,10-17,20,34H2,(H,39,40)(H4,35,36,38).
What are the key properties of 2-[3-[3-aminopropyl-[[4-[6-[2-fluoro-4-(piperidin-4-ylsulfamoyl)phenyl]-2-methylidene-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-methylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]amino]propyl]guanidine has a molecular weight of 650.83 g/mol, XLogP of 1.01, 14 rotatable bonds, 6 hydrogen bond donors, and 8 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-methylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]amino]propyl]guanidine is sourced from PubChem (CID 66581609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).