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

C20H27N7O — CID 134389806

IUPAC2-[3-[1-[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]propylamino]propyl]guanidine
SMILESCCC(NCCCN=C(N)N)c1ccc(-n2cc3cc(C)[nH]c3nc2=O)cc1
InChIInChI=1S/C20H27N7O/c1-3-17(23-9-4-10-24-19(21)22)14-5-7-16(8-6-14)27-12-15-11-13(2)25-18(15)26-20(27)28/h5-8,11-12,17,23H,3-4,9-10H2,1-2H3,(H4,21,22,24)(H,25,26,28)
InChIKeyZLTAZASUYNLXKC-UHFFFAOYSA-N
MW381.48 g/mol
LogP1.73
Rot. Bonds8

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

2-[3-[1-[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]propylamino]propyl]guanidine (PubChem CID 134389806) has the molecular formula C20H27N7O and a molecular weight of 381.48 g/mol. Its IUPAC name is 2-[3-[1-[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]propylamino]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[1-[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]propylamino]propyl]guanidine
PubChem CID134389806
Molecular FormulaC20H27N7O
Molecular Weight381.48 g/mol
Exact Mass381.23
IUPAC Name2-[3-[1-[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]propylamino]propyl]guanidine
SMILESCCC(NCCCN=C(N)N)c1ccc(-n2cc3cc(C)[nH]c3nc2=O)cc1
InChIInChI=1S/C20H27N7O/c1-3-17(23-9-4-10-24-19(21)22)14-5-7-16(8-6-14)27-12-15-11-13(2)25-18(15)26-20(27)28/h5-8,11-12,17,23H,3-4,9-10H2,1-2H3,(H4,21,22,24)(H,25,26,28)
InChIKeyZLTAZASUYNLXKC-UHFFFAOYSA-N
XLogP1.73
TPSA127.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 51.73
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-[1-[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]propylamino]propyl]guanidine?
The IUPAC name of 2-[3-[1-[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]propylamino]propyl]guanidine (CID 134389806) is 2-[3-[1-[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]propylamino]propyl]guanidine.
What is the SMILES notation for 2-[3-[1-[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]propylamino]propyl]guanidine?
The canonical SMILES for 2-[3-[1-[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]propylamino]propyl]guanidine is CCC(NCCCN=C(N)N)c1ccc(-n2cc3cc(C)[nH]c3nc2=O)cc1.
What is the InChIKey of 2-[3-[1-[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]propylamino]propyl]guanidine?
The InChIKey is ZLTAZASUYNLXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O/c1-3-17(23-9-4-10-24-19(21)22)14-5-7-16(8-6-14)27-12-15-11-13(2)25-18(15)26-20(27)28/h5-8,11-12,17,23H,3-4,9-10H2,1-2H3,(H4,21,22,24)(H,25,26,28).
What are the key properties of 2-[3-[1-[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]propylamino]propyl]guanidine?
2-[3-[1-[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]propylamino]propyl]guanidine has a molecular weight of 381.48 g/mol, XLogP of 1.73, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]propylamino]propyl]guanidine is sourced from PubChem (CID 134389806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).