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

C21H28N8O2 — CID 66581891

IUPAC2-[3-[[4-(6-morpholin-2-yl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
SMILESNC(N)=NCCCNCc1ccc(-n2cc3cc(C4CNCCO4)[nH]c3nc2=O)cc1
InChIInChI=1S/C21H28N8O2/c22-20(23)26-7-1-6-24-11-14-2-4-16(5-3-14)29-13-15-10-17(18-12-25-8-9-31-18)27-19(15)28-21(29)30/h2-5,10,13,18,24-25H,1,6-9,11-12H2,(H4,22,23,26)(H,27,28,30)
InChIKeyFYZCYSAFIOZGBS-UHFFFAOYSA-N
MW424.51 g/mol
LogP0.13
Rot. Bonds8

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

2-[3-[[4-(6-morpholin-2-yl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine (PubChem CID 66581891) has the molecular formula C21H28N8O2 and a molecular weight of 424.51 g/mol. Its IUPAC name is 2-[3-[[4-(6-morpholin-2-yl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[[4-(6-morpholin-2-yl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
PubChem CID66581891
Molecular FormulaC21H28N8O2
Molecular Weight424.51 g/mol
Exact Mass424.23
IUPAC Name2-[3-[[4-(6-morpholin-2-yl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
SMILESNC(N)=NCCCNCc1ccc(-n2cc3cc(C4CNCCO4)[nH]c3nc2=O)cc1
InChIInChI=1S/C21H28N8O2/c22-20(23)26-7-1-6-24-11-14-2-4-16(5-3-14)29-13-15-10-17(18-12-25-8-9-31-18)27-19(15)28-21(29)30/h2-5,10,13,18,24-25H,1,6-9,11-12H2,(H4,22,23,26)(H,27,28,30)
InChIKeyFYZCYSAFIOZGBS-UHFFFAOYSA-N
XLogP0.13
TPSA148.37 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 50.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-morpholin-2-yl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine?
The IUPAC name of 2-[3-[[4-(6-morpholin-2-yl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine (CID 66581891) is 2-[3-[[4-(6-morpholin-2-yl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine.
What is the SMILES notation for 2-[3-[[4-(6-morpholin-2-yl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine?
The canonical SMILES for 2-[3-[[4-(6-morpholin-2-yl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine is NC(N)=NCCCNCc1ccc(-n2cc3cc(C4CNCCO4)[nH]c3nc2=O)cc1.
What is the InChIKey of 2-[3-[[4-(6-morpholin-2-yl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine?
The InChIKey is FYZCYSAFIOZGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N8O2/c22-20(23)26-7-1-6-24-11-14-2-4-16(5-3-14)29-13-15-10-17(18-12-25-8-9-31-18)27-19(15)28-21(29)30/h2-5,10,13,18,24-25H,1,6-9,11-12H2,(H4,22,23,26)(H,27,28,30).
What are the key properties of 2-[3-[[4-(6-morpholin-2-yl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine?
2-[3-[[4-(6-morpholin-2-yl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine has a molecular weight of 424.51 g/mol, XLogP of 0.13, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(6-morpholin-2-yl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine is sourced from PubChem (CID 66581891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).