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

C17H21N7O — CID 118527327

IUPAC2-[2-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]ethyl]guanidine
SMILESCc1cc2cn(-c3ccc(CNCCN=C(N)N)cc3)c(=O)nc2[nH]1
InChIInChI=1S/C17H21N7O/c1-11-8-13-10-24(17(25)23-15(13)22-11)14-4-2-12(3-5-14)9-20-6-7-21-16(18)19/h2-5,8,10,20H,6-7,9H2,1H3,(H4,18,19,21)(H,22,23,25)
InChIKeyIXMZLUOVOZATSG-UHFFFAOYSA-N
MW339.40 g/mol
LogP0.39
Rot. Bonds6

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

2-[2-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]ethyl]guanidine (PubChem CID 118527327) has the molecular formula C17H21N7O and a molecular weight of 339.40 g/mol. Its IUPAC name is 2-[2-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]ethyl]guanidine.

Molecular Properties

Compound Name2-[2-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]ethyl]guanidine
PubChem CID118527327
Molecular FormulaC17H21N7O
Molecular Weight339.40 g/mol
Exact Mass339.18
IUPAC Name2-[2-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]ethyl]guanidine
SMILESCc1cc2cn(-c3ccc(CNCCN=C(N)N)cc3)c(=O)nc2[nH]1
InChIInChI=1S/C17H21N7O/c1-11-8-13-10-24(17(25)23-15(13)22-11)14-4-2-12(3-5-14)9-20-6-7-21-16(18)19/h2-5,8,10,20H,6-7,9H2,1H3,(H4,18,19,21)(H,22,23,25)
InChIKeyIXMZLUOVOZATSG-UHFFFAOYSA-N
XLogP0.39
TPSA127.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 50.39
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-[2-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]ethyl]guanidine?
The IUPAC name of 2-[2-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]ethyl]guanidine (CID 118527327) is 2-[2-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]ethyl]guanidine.
What is the SMILES notation for 2-[2-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]ethyl]guanidine?
The canonical SMILES for 2-[2-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]ethyl]guanidine is Cc1cc2cn(-c3ccc(CNCCN=C(N)N)cc3)c(=O)nc2[nH]1.
What is the InChIKey of 2-[2-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]ethyl]guanidine?
The InChIKey is IXMZLUOVOZATSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O/c1-11-8-13-10-24(17(25)23-15(13)22-11)14-4-2-12(3-5-14)9-20-6-7-21-16(18)19/h2-5,8,10,20H,6-7,9H2,1H3,(H4,18,19,21)(H,22,23,25).
What are the key properties of 2-[2-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]ethyl]guanidine?
2-[2-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]ethyl]guanidine has a molecular weight of 339.40 g/mol, XLogP of 0.39, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]ethyl]guanidine is sourced from PubChem (CID 118527327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).