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

C16H27N7O — CID 118527268

IUPAC2-[3-[5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)pentylamino]propyl]guanidine
SMILESCc1cc2cn(CCCCCNCCCN=C(N)N)c(=O)nc2[nH]1
InChIInChI=1S/C16H27N7O/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/h10-11,19H,2-9H2,1H3,(H4,17,18,20)(H,21,22,24)
InChIKeyGDFFRAYMURXSKC-UHFFFAOYSA-N
MW333.44 g/mol
LogP0.46
Rot. Bonds10

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

2-[3-[5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)pentylamino]propyl]guanidine (PubChem CID 118527268) has the molecular formula C16H27N7O and a molecular weight of 333.44 g/mol. Its IUPAC name is 2-[3-[5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)pentylamino]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)pentylamino]propyl]guanidine
PubChem CID118527268
Molecular FormulaC16H27N7O
Molecular Weight333.44 g/mol
Exact Mass333.23
IUPAC Name2-[3-[5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)pentylamino]propyl]guanidine
SMILESCc1cc2cn(CCCCCNCCCN=C(N)N)c(=O)nc2[nH]1
InChIInChI=1S/C16H27N7O/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/h10-11,19H,2-9H2,1H3,(H4,17,18,20)(H,21,22,24)
InChIKeyGDFFRAYMURXSKC-UHFFFAOYSA-N
XLogP0.46
TPSA127.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 50.46
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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Related Compounds

5-(3-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl)pentanimidamide
CID 58354064
6-(3-aminopropyl)-3-tert-butyl-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 58354101
3-[5-(3-aminopropylamino)pentyl]-6-tert-butyl-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 70645807
2-[3-[5-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)pentylamino]propyl]guanidine
CID 70645826
2-[3-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]guanidine
CID 70645845
2-[3-[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propylamino]propyl]guanidine
CID 70645933
3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-N-[3-(diaminomethylideneamino)propyl]propanamide
CID 70646050
N-[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]-3-(diaminomethylideneamino)propanamide
CID 70646053
3-amino-N-[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]propanamide
CID 70646056
3-(diaminomethylideneamino)-N-[3-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]propanamide
CID 70653548
N-[3-(diaminomethylideneamino)propyl]-2-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)acetamide
CID 70653677
3-amino-N-[3-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]propanamide
CID 70653678

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)pentylamino]propyl]guanidine?
The IUPAC name of 2-[3-[5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)pentylamino]propyl]guanidine (CID 118527268) is 2-[3-[5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)pentylamino]propyl]guanidine.
What is the SMILES notation for 2-[3-[5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)pentylamino]propyl]guanidine?
The canonical SMILES for 2-[3-[5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)pentylamino]propyl]guanidine is Cc1cc2cn(CCCCCNCCCN=C(N)N)c(=O)nc2[nH]1.
What is the InChIKey of 2-[3-[5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)pentylamino]propyl]guanidine?
The InChIKey is GDFFRAYMURXSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N7O/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/h10-11,19H,2-9H2,1H3,(H4,17,18,20)(H,21,22,24).
What are the key properties of 2-[3-[5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)pentylamino]propyl]guanidine?
2-[3-[5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)pentylamino]propyl]guanidine has a molecular weight of 333.44 g/mol, XLogP of 0.46, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)pentylamino]propyl]guanidine is sourced from PubChem (CID 118527268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).