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

C16H27N7O2 — CID 70653537

IUPAC2-[2-[[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-hydroxypropyl]amino]ethyl]guanidine
SMILESCC(C)(C)c1cc2cn(CC(O)CNCCN=C(N)N)c(=O)nc2[nH]1
InChIInChI=1S/C16H27N7O2/c1-16(2,3)12-6-10-8-23(15(25)22-13(10)21-12)9-11(24)7-19-4-5-20-14(17)18/h6,8,11,19,24H,4-5,7,9H2,1-3H3,(H4,17,18,20)(H,21,22,25)
InChIKeyYRNKMHUFDYSPLD-UHFFFAOYSA-N
MW349.44 g/mol
LogP-0.75
Rot. Bonds7

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

2-[2-[[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-hydroxypropyl]amino]ethyl]guanidine (PubChem CID 70653537) has the molecular formula C16H27N7O2 and a molecular weight of 349.44 g/mol. Its IUPAC name is 2-[2-[[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-hydroxypropyl]amino]ethyl]guanidine.

Molecular Properties

Compound Name2-[2-[[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-hydroxypropyl]amino]ethyl]guanidine
PubChem CID70653537
Molecular FormulaC16H27N7O2
Molecular Weight349.44 g/mol
Exact Mass349.22
IUPAC Name2-[2-[[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-hydroxypropyl]amino]ethyl]guanidine
SMILESCC(C)(C)c1cc2cn(CC(O)CNCCN=C(N)N)c(=O)nc2[nH]1
InChIInChI=1S/C16H27N7O2/c1-16(2,3)12-6-10-8-23(15(25)22-13(10)21-12)9-11(24)7-19-4-5-20-14(17)18/h6,8,11,19,24H,4-5,7,9H2,1-3H3,(H4,17,18,20)(H,21,22,25)
InChIKeyYRNKMHUFDYSPLD-UHFFFAOYSA-N
XLogP-0.75
TPSA147.34 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 5-0.75
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-[2-[[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-hydroxypropyl]amino]ethyl]guanidine?
The IUPAC name of 2-[2-[[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-hydroxypropyl]amino]ethyl]guanidine (CID 70653537) is 2-[2-[[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-hydroxypropyl]amino]ethyl]guanidine.
What is the SMILES notation for 2-[2-[[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-hydroxypropyl]amino]ethyl]guanidine?
The canonical SMILES for 2-[2-[[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-hydroxypropyl]amino]ethyl]guanidine is CC(C)(C)c1cc2cn(CC(O)CNCCN=C(N)N)c(=O)nc2[nH]1.
What is the InChIKey of 2-[2-[[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-hydroxypropyl]amino]ethyl]guanidine?
The InChIKey is YRNKMHUFDYSPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N7O2/c1-16(2,3)12-6-10-8-23(15(25)22-13(10)21-12)9-11(24)7-19-4-5-20-14(17)18/h6,8,11,19,24H,4-5,7,9H2,1-3H3,(H4,17,18,20)(H,21,22,25).
What are the key properties of 2-[2-[[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-hydroxypropyl]amino]ethyl]guanidine?
2-[2-[[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-hydroxypropyl]amino]ethyl]guanidine has a molecular weight of 349.44 g/mol, XLogP of -0.75, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-hydroxypropyl]amino]ethyl]guanidine is sourced from PubChem (CID 70653537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).