2-[3-[5-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)pentylamino]propyl]guanidine

C16H29N7O — CID 123707932

IUPAC2-[3-[5-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)pentylamino]propyl]guanidine
SMILESCC1=CC2=CN(CCCCCNCCCN=C(N)N)C(=O)NC2N1
InChIInChI=1S/C16H29N7O/c1-12-10-13-11-23(16(24)22-14(13)21-12)9-4-2-3-6-19-7-5-8-20-15(17)18/h10-11,14,19,21H,2-9H2,1H3,(H,22,24)(H4,17,18,20)
InChIKeyDLOUIKZAGDNWSF-UHFFFAOYSA-N
MW335.46 g/mol
LogP0.15
Rot. Bonds10

About 2-[3-[5-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)pentylamino]propyl]guanidine

2-[3-[5-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)pentylamino]propyl]guanidine (PubChem CID 123707932) has the molecular formula C16H29N7O and a molecular weight of 335.46 g/mol. Its IUPAC name is 2-[3-[5-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)pentylamino]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[5-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)pentylamino]propyl]guanidine
PubChem CID123707932
Molecular FormulaC16H29N7O
Molecular Weight335.46 g/mol
Exact Mass335.24
IUPAC Name2-[3-[5-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)pentylamino]propyl]guanidine
SMILESCC1=CC2=CN(CCCCCNCCCN=C(N)N)C(=O)NC2N1
InChIInChI=1S/C16H29N7O/c1-12-10-13-11-23(16(24)22-14(13)21-12)9-4-2-3-6-19-7-5-8-20-15(17)18/h10-11,14,19,21H,2-9H2,1H3,(H,22,24)(H4,17,18,20)
InChIKeyDLOUIKZAGDNWSF-UHFFFAOYSA-N
XLogP0.15
TPSA120.80 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.46
LogP ≤ 50.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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-[5-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)pentylamino]propyl]guanidine?
The IUPAC name of 2-[3-[5-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)pentylamino]propyl]guanidine (CID 123707932) is 2-[3-[5-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)pentylamino]propyl]guanidine.
What is the SMILES notation for 2-[3-[5-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)pentylamino]propyl]guanidine?
The canonical SMILES for 2-[3-[5-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)pentylamino]propyl]guanidine is CC1=CC2=CN(CCCCCNCCCN=C(N)N)C(=O)NC2N1.
What is the InChIKey of 2-[3-[5-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)pentylamino]propyl]guanidine?
The InChIKey is DLOUIKZAGDNWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N7O/c1-12-10-13-11-23(16(24)22-14(13)21-12)9-4-2-3-6-19-7-5-8-20-15(17)18/h10-11,14,19,21H,2-9H2,1H3,(H,22,24)(H4,17,18,20).
What are the key properties of 2-[3-[5-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)pentylamino]propyl]guanidine?
2-[3-[5-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)pentylamino]propyl]guanidine has a molecular weight of 335.46 g/mol, XLogP of 0.15, 10 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)pentylamino]propyl]guanidine is sourced from PubChem (CID 123707932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).