2-[3-[[4-[6-[5-(2-aminoethylsulfinylmethyl)-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine

C26H31FN8O2S — CID 71475677

IUPAC2-[3-[[4-[6-[5-(2-aminoethylsulfinylmethyl)-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
SMILESNCCS(=O)Cc1ccc(F)c(-c2cc3cn(-c4ccc(CNCCCN=C(N)N)cc4)c(=O)nc3[nH]2)c1
InChIInChI=1S/C26H31FN8O2S/c27-22-7-4-18(16-38(37)11-8-28)12-21(22)23-13-19-15-35(26(36)34-24(19)33-23)20-5-2-17(3-6-20)14-31-9-1-10-32-25(29)30/h2-7,12-13,15,31H,1,8-11,14,16,28H2,(H4,29,30,32)(H,33,34,36)
InChIKeyOBFOJKBUCWGBIW-UHFFFAOYSA-N
MW538.65 g/mol
LogP1.48
Rot. Bonds12

About 2-[3-[[4-[6-[5-(2-aminoethylsulfinylmethyl)-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine

2-[3-[[4-[6-[5-(2-aminoethylsulfinylmethyl)-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine (PubChem CID 71475677) has the molecular formula C26H31FN8O2S and a molecular weight of 538.65 g/mol. Its IUPAC name is 2-[3-[[4-[6-[5-(2-aminoethylsulfinylmethyl)-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[[4-[6-[5-(2-aminoethylsulfinylmethyl)-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
PubChem CID71475677
Molecular FormulaC26H31FN8O2S
Molecular Weight538.65 g/mol
Exact Mass538.23
IUPAC Name2-[3-[[4-[6-[5-(2-aminoethylsulfinylmethyl)-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
SMILESNCCS(=O)Cc1ccc(F)c(-c2cc3cn(-c4ccc(CNCCCN=C(N)N)cc4)c(=O)nc3[nH]2)c1
InChIInChI=1S/C26H31FN8O2S/c27-22-7-4-18(16-38(37)11-8-28)12-21(22)23-13-19-15-35(26(36)34-24(19)33-23)20-5-2-17(3-6-20)14-31-9-1-10-32-25(29)30/h2-7,12-13,15,31H,1,8-11,14,16,28H2,(H4,29,30,32)(H,33,34,36)
InChIKeyOBFOJKBUCWGBIW-UHFFFAOYSA-N
XLogP1.48
TPSA170.20 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.65
LogP ≤ 51.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-[[4-[6-[5-(2-aminoethylsulfinylmethyl)-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?
The IUPAC name of 2-[3-[[4-[6-[5-(2-aminoethylsulfinylmethyl)-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine (CID 71475677) is 2-[3-[[4-[6-[5-(2-aminoethylsulfinylmethyl)-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine.
What is the SMILES notation for 2-[3-[[4-[6-[5-(2-aminoethylsulfinylmethyl)-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?
The canonical SMILES for 2-[3-[[4-[6-[5-(2-aminoethylsulfinylmethyl)-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine is NCCS(=O)Cc1ccc(F)c(-c2cc3cn(-c4ccc(CNCCCN=C(N)N)cc4)c(=O)nc3[nH]2)c1.
What is the InChIKey of 2-[3-[[4-[6-[5-(2-aminoethylsulfinylmethyl)-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?
The InChIKey is OBFOJKBUCWGBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN8O2S/c27-22-7-4-18(16-38(37)11-8-28)12-21(22)23-13-19-15-35(26(36)34-24(19)33-23)20-5-2-17(3-6-20)14-31-9-1-10-32-25(29)30/h2-7,12-13,15,31H,1,8-11,14,16,28H2,(H4,29,30,32)(H,33,34,36).
What are the key properties of 2-[3-[[4-[6-[5-(2-aminoethylsulfinylmethyl)-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?
2-[3-[[4-[6-[5-(2-aminoethylsulfinylmethyl)-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine has a molecular weight of 538.65 g/mol, XLogP of 1.48, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-[6-[5-(2-aminoethylsulfinylmethyl)-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine is sourced from PubChem (CID 71475677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).