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

C14H23N7O2 — CID 118527440

IUPAC2-[3-[[2-hydroxy-3-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]amino]propyl]guanidine
SMILESCc1cc2cn(CC(O)CNCCCN=C(N)N)c(=O)nc2[nH]1
InChIInChI=1S/C14H23N7O2/c1-9-5-10-7-21(14(23)20-12(10)19-9)8-11(22)6-17-3-2-4-18-13(15)16/h5,7,11,17,22H,2-4,6,8H2,1H3,(H4,15,16,18)(H,19,20,23)
InChIKeyRTLHPFHNGORKCW-UHFFFAOYSA-N
MW321.39 g/mol
LogP-1.35
Rot. Bonds8

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

2-[3-[[2-hydroxy-3-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]amino]propyl]guanidine (PubChem CID 118527440) has the molecular formula C14H23N7O2 and a molecular weight of 321.39 g/mol. Its IUPAC name is 2-[3-[[2-hydroxy-3-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]amino]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[[2-hydroxy-3-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]amino]propyl]guanidine
PubChem CID118527440
Molecular FormulaC14H23N7O2
Molecular Weight321.39 g/mol
Exact Mass321.19
IUPAC Name2-[3-[[2-hydroxy-3-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]amino]propyl]guanidine
SMILESCc1cc2cn(CC(O)CNCCCN=C(N)N)c(=O)nc2[nH]1
InChIInChI=1S/C14H23N7O2/c1-9-5-10-7-21(14(23)20-12(10)19-9)8-11(22)6-17-3-2-4-18-13(15)16/h5,7,11,17,22H,2-4,6,8H2,1H3,(H4,15,16,18)(H,19,20,23)
InChIKeyRTLHPFHNGORKCW-UHFFFAOYSA-N
XLogP-1.35
TPSA147.34 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 5-1.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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-[[2-hydroxy-3-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]amino]propyl]guanidine?
The IUPAC name of 2-[3-[[2-hydroxy-3-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]amino]propyl]guanidine (CID 118527440) is 2-[3-[[2-hydroxy-3-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]amino]propyl]guanidine.
What is the SMILES notation for 2-[3-[[2-hydroxy-3-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]amino]propyl]guanidine?
The canonical SMILES for 2-[3-[[2-hydroxy-3-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]amino]propyl]guanidine is Cc1cc2cn(CC(O)CNCCCN=C(N)N)c(=O)nc2[nH]1.
What is the InChIKey of 2-[3-[[2-hydroxy-3-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]amino]propyl]guanidine?
The InChIKey is RTLHPFHNGORKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N7O2/c1-9-5-10-7-21(14(23)20-12(10)19-9)8-11(22)6-17-3-2-4-18-13(15)16/h5,7,11,17,22H,2-4,6,8H2,1H3,(H4,15,16,18)(H,19,20,23).
What are the key properties of 2-[3-[[2-hydroxy-3-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]amino]propyl]guanidine?
2-[3-[[2-hydroxy-3-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]amino]propyl]guanidine has a molecular weight of 321.39 g/mol, XLogP of -1.35, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-hydroxy-3-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]amino]propyl]guanidine is sourced from PubChem (CID 118527440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).