4-[[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-hydroxypropyl]amino]butanimidamide

C17H28N6O2 — CID 162184257

IUPAC4-[[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-hydroxypropyl]amino]butanimidamide
SMILES[H]/N=C(\N)CCCNCC(O)Cn1cc2cc(C(C)(C)C)[nH]c2nc1=O
InChIInChI=1S/C17H28N6O2/c1-17(2,3)13-7-11-9-23(16(25)22-15(11)21-13)10-12(24)8-20-6-4-5-14(18)19/h7,9,12,20,24H,4-6,8,10H2,1-3H3,(H3,18,19)(H,21,22,25)
InChIKeyZPLIKHVIWGNGLQ-UHFFFAOYSA-N
MW348.45 g/mol
LogP0.69
Rot. Bonds8

About 4-[[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-hydroxypropyl]amino]butanimidamide

4-[[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-hydroxypropyl]amino]butanimidamide (PubChem CID 162184257) has the molecular formula C17H28N6O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 4-[[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-hydroxypropyl]amino]butanimidamide.

Molecular Properties

Compound Name4-[[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-hydroxypropyl]amino]butanimidamide
PubChem CID162184257
Molecular FormulaC17H28N6O2
Molecular Weight348.45 g/mol
Exact Mass348.23
IUPAC Name4-[[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-hydroxypropyl]amino]butanimidamide
SMILES[H]/N=C(\N)CCCNCC(O)Cn1cc2cc(C(C)(C)C)[nH]c2nc1=O
InChIInChI=1S/C17H28N6O2/c1-17(2,3)13-7-11-9-23(16(25)22-15(11)21-13)10-12(24)8-20-6-4-5-14(18)19/h7,9,12,20,24H,4-6,8,10H2,1-3H3,(H3,18,19)(H,21,22,25)
InChIKeyZPLIKHVIWGNGLQ-UHFFFAOYSA-N
XLogP0.69
TPSA132.81 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 50.69
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 4-[[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-hydroxypropyl]amino]butanimidamide?
The IUPAC name of 4-[[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-hydroxypropyl]amino]butanimidamide (CID 162184257) is 4-[[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-hydroxypropyl]amino]butanimidamide.
What is the SMILES notation for 4-[[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-hydroxypropyl]amino]butanimidamide?
The canonical SMILES for 4-[[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-hydroxypropyl]amino]butanimidamide is [H]/N=C(\N)CCCNCC(O)Cn1cc2cc(C(C)(C)C)[nH]c2nc1=O.
What is the InChIKey of 4-[[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-hydroxypropyl]amino]butanimidamide?
The InChIKey is ZPLIKHVIWGNGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O2/c1-17(2,3)13-7-11-9-23(16(25)22-15(11)21-13)10-12(24)8-20-6-4-5-14(18)19/h7,9,12,20,24H,4-6,8,10H2,1-3H3,(H3,18,19)(H,21,22,25).
What are the key properties of 4-[[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-hydroxypropyl]amino]butanimidamide?
4-[[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-hydroxypropyl]amino]butanimidamide has a molecular weight of 348.45 g/mol, XLogP of 0.69, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-hydroxypropyl]amino]butanimidamide is sourced from PubChem (CID 162184257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).