2-[3-[5-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)pentylamino]propyl]guanidine

C19H33N7O — CID 70645826

IUPAC2-[3-[5-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)pentylamino]propyl]guanidine
SMILESCC(C)(C)c1cc2cn(CCCCCNCCCN=C(N)N)c(=O)nc2[nH]1
InChIInChI=1S/C19H33N7O/c1-19(2,3)15-12-14-13-26(18(27)25-16(14)24-15)11-6-4-5-8-22-9-7-10-23-17(20)21/h12-13,22H,4-11H2,1-3H3,(H4,20,21,23)(H,24,25,27)
InChIKeyNSAMAMIMPVIJSO-UHFFFAOYSA-N
MW375.52 g/mol
LogP1.45
Rot. Bonds10

About 2-[3-[5-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)pentylamino]propyl]guanidine

2-[3-[5-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)pentylamino]propyl]guanidine (PubChem CID 70645826) has the molecular formula C19H33N7O and a molecular weight of 375.52 g/mol. Its IUPAC name is 2-[3-[5-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)pentylamino]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[5-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)pentylamino]propyl]guanidine
PubChem CID70645826
Molecular FormulaC19H33N7O
Molecular Weight375.52 g/mol
Exact Mass375.27
IUPAC Name2-[3-[5-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)pentylamino]propyl]guanidine
SMILESCC(C)(C)c1cc2cn(CCCCCNCCCN=C(N)N)c(=O)nc2[nH]1
InChIInChI=1S/C19H33N7O/c1-19(2,3)15-12-14-13-26(18(27)25-16(14)24-15)11-6-4-5-8-22-9-7-10-23-17(20)21/h12-13,22H,4-11H2,1-3H3,(H4,20,21,23)(H,24,25,27)
InChIKeyNSAMAMIMPVIJSO-UHFFFAOYSA-N
XLogP1.45
TPSA127.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 51.45
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-[3-[5-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)pentylamino]propyl]guanidine?
The IUPAC name of 2-[3-[5-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)pentylamino]propyl]guanidine (CID 70645826) is 2-[3-[5-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)pentylamino]propyl]guanidine.
What is the SMILES notation for 2-[3-[5-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)pentylamino]propyl]guanidine?
The canonical SMILES for 2-[3-[5-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)pentylamino]propyl]guanidine is CC(C)(C)c1cc2cn(CCCCCNCCCN=C(N)N)c(=O)nc2[nH]1.
What is the InChIKey of 2-[3-[5-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)pentylamino]propyl]guanidine?
The InChIKey is NSAMAMIMPVIJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N7O/c1-19(2,3)15-12-14-13-26(18(27)25-16(14)24-15)11-6-4-5-8-22-9-7-10-23-17(20)21/h12-13,22H,4-11H2,1-3H3,(H4,20,21,23)(H,24,25,27).
What are the key properties of 2-[3-[5-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)pentylamino]propyl]guanidine?
2-[3-[5-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)pentylamino]propyl]guanidine has a molecular weight of 375.52 g/mol, XLogP of 1.45, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)pentylamino]propyl]guanidine is sourced from PubChem (CID 70645826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).