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

C16H25N7O — CID 123631961

IUPAC2-[3-[4-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]guanidine
SMILESCC1=CC2=CN(C3=CCN(CCCN=C(N)N)CC3)C(=O)NC2N1
InChIInChI=1S/C16H25N7O/c1-11-9-12-10-23(16(24)21-14(12)20-11)13-3-7-22(8-4-13)6-2-5-19-15(17)18/h3,9-10,14,20H,2,4-8H2,1H3,(H,21,24)(H4,17,18,19)
InChIKeyNLYNOFJMEJSDTL-UHFFFAOYSA-N
MW331.42 g/mol
LogP-0.02
Rot. Bonds5

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

2-[3-[4-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]guanidine (PubChem CID 123631961) has the molecular formula C16H25N7O and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-[3-[4-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[4-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]guanidine
PubChem CID123631961
Molecular FormulaC16H25N7O
Molecular Weight331.42 g/mol
Exact Mass331.21
IUPAC Name2-[3-[4-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]guanidine
SMILESCC1=CC2=CN(C3=CCN(CCCN=C(N)N)CC3)C(=O)NC2N1
InChIInChI=1S/C16H25N7O/c1-11-9-12-10-23(16(24)21-14(12)20-11)13-3-7-22(8-4-13)6-2-5-19-15(17)18/h3,9-10,14,20H,2,4-8H2,1H3,(H,21,24)(H4,17,18,19)
InChIKeyNLYNOFJMEJSDTL-UHFFFAOYSA-N
XLogP-0.02
TPSA112.01 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 5-0.02
H-Bond Donors ≤ 54
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-[4-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]guanidine?
The IUPAC name of 2-[3-[4-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]guanidine (CID 123631961) is 2-[3-[4-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]guanidine.
What is the SMILES notation for 2-[3-[4-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]guanidine?
The canonical SMILES for 2-[3-[4-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]guanidine is CC1=CC2=CN(C3=CCN(CCCN=C(N)N)CC3)C(=O)NC2N1.
What is the InChIKey of 2-[3-[4-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]guanidine?
The InChIKey is NLYNOFJMEJSDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N7O/c1-11-9-12-10-23(16(24)21-14(12)20-11)13-3-7-22(8-4-13)6-2-5-19-15(17)18/h3,9-10,14,20H,2,4-8H2,1H3,(H,21,24)(H4,17,18,19).
What are the key properties of 2-[3-[4-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]guanidine?
2-[3-[4-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]guanidine has a molecular weight of 331.42 g/mol, XLogP of -0.02, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]guanidine is sourced from PubChem (CID 123631961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).