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

C28H32ClF3N8O2S — CID 71475520

IUPAC2-[3-[[4-[6-[5-(4-aminobutyl)-2-chloro-3-(trifluoromethylsulfinyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
SMILESNCCCCc1cc(-c2cc3cn(-c4ccc(CNCCCN=C(N)N)cc4)c(=O)nc3[nH]2)c(Cl)c(S(=O)C(F)(F)F)c1
InChIInChI=1S/C28H32ClF3N8O2S/c29-24-21(12-18(4-1-2-9-33)13-23(24)43(42)28(30,31)32)22-14-19-16-40(27(41)39-25(19)38-22)20-7-5-17(6-8-20)15-36-10-3-11-37-26(34)35/h5-8,12-14,16,36H,1-4,9-11,15,33H2,(H4,34,35,37)(H,38,39,41)
InChIKeyXSAPGWYHPQFDLU-UHFFFAOYSA-N
MW637.13 g/mol
LogP3.70
Rot. Bonds13

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

2-[3-[[4-[6-[5-(4-aminobutyl)-2-chloro-3-(trifluoromethylsulfinyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine (PubChem CID 71475520) has the molecular formula C28H32ClF3N8O2S and a molecular weight of 637.13 g/mol. Its IUPAC name is 2-[3-[[4-[6-[5-(4-aminobutyl)-2-chloro-3-(trifluoromethylsulfinyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[[4-[6-[5-(4-aminobutyl)-2-chloro-3-(trifluoromethylsulfinyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
PubChem CID71475520
Molecular FormulaC28H32ClF3N8O2S
Molecular Weight637.13 g/mol
Exact Mass636.20
IUPAC Name2-[3-[[4-[6-[5-(4-aminobutyl)-2-chloro-3-(trifluoromethylsulfinyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
SMILESNCCCCc1cc(-c2cc3cn(-c4ccc(CNCCCN=C(N)N)cc4)c(=O)nc3[nH]2)c(Cl)c(S(=O)C(F)(F)F)c1
InChIInChI=1S/C28H32ClF3N8O2S/c29-24-21(12-18(4-1-2-9-33)13-23(24)43(42)28(30,31)32)22-14-19-16-40(27(41)39-25(19)38-22)20-7-5-17(6-8-20)15-36-10-3-11-37-26(34)35/h5-8,12-14,16,36H,1-4,9-11,15,33H2,(H4,34,35,37)(H,38,39,41)
InChIKeyXSAPGWYHPQFDLU-UHFFFAOYSA-N
XLogP3.70
TPSA170.20 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.13
LogP ≤ 53.70
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-(4-aminobutyl)-2-chloro-3-(trifluoromethylsulfinyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?
The IUPAC name of 2-[3-[[4-[6-[5-(4-aminobutyl)-2-chloro-3-(trifluoromethylsulfinyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine (CID 71475520) is 2-[3-[[4-[6-[5-(4-aminobutyl)-2-chloro-3-(trifluoromethylsulfinyl)phenyl]-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-(4-aminobutyl)-2-chloro-3-(trifluoromethylsulfinyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?
The canonical SMILES for 2-[3-[[4-[6-[5-(4-aminobutyl)-2-chloro-3-(trifluoromethylsulfinyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine is NCCCCc1cc(-c2cc3cn(-c4ccc(CNCCCN=C(N)N)cc4)c(=O)nc3[nH]2)c(Cl)c(S(=O)C(F)(F)F)c1.
What is the InChIKey of 2-[3-[[4-[6-[5-(4-aminobutyl)-2-chloro-3-(trifluoromethylsulfinyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?
The InChIKey is XSAPGWYHPQFDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClF3N8O2S/c29-24-21(12-18(4-1-2-9-33)13-23(24)43(42)28(30,31)32)22-14-19-16-40(27(41)39-25(19)38-22)20-7-5-17(6-8-20)15-36-10-3-11-37-26(34)35/h5-8,12-14,16,36H,1-4,9-11,15,33H2,(H4,34,35,37)(H,38,39,41).
What are the key properties of 2-[3-[[4-[6-[5-(4-aminobutyl)-2-chloro-3-(trifluoromethylsulfinyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?
2-[3-[[4-[6-[5-(4-aminobutyl)-2-chloro-3-(trifluoromethylsulfinyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine has a molecular weight of 637.13 g/mol, XLogP of 3.70, 13 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-(4-aminobutyl)-2-chloro-3-(trifluoromethylsulfinyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine is sourced from PubChem (CID 71475520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).