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

C17H29N7O — CID 70645933

IUPAC2-[3-[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propylamino]propyl]guanidine
SMILESCC(C)(C)c1cc2cn(CCCNCCCN=C(N)N)c(=O)nc2[nH]1
InChIInChI=1S/C17H29N7O/c1-17(2,3)13-10-12-11-24(16(25)23-14(12)22-13)9-5-7-20-6-4-8-21-15(18)19/h10-11,20H,4-9H2,1-3H3,(H4,18,19,21)(H,22,23,25)
InChIKeyOXQPFUNBXNYHJS-UHFFFAOYSA-N
MW347.47 g/mol
LogP0.67
Rot. Bonds8

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

2-[3-[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propylamino]propyl]guanidine (PubChem CID 70645933) has the molecular formula C17H29N7O and a molecular weight of 347.47 g/mol. Its IUPAC name is 2-[3-[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propylamino]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propylamino]propyl]guanidine
PubChem CID70645933
Molecular FormulaC17H29N7O
Molecular Weight347.47 g/mol
Exact Mass347.24
IUPAC Name2-[3-[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propylamino]propyl]guanidine
SMILESCC(C)(C)c1cc2cn(CCCNCCCN=C(N)N)c(=O)nc2[nH]1
InChIInChI=1S/C17H29N7O/c1-17(2,3)13-10-12-11-24(16(25)23-14(12)22-13)9-5-7-20-6-4-8-21-15(18)19/h10-11,20H,4-9H2,1-3H3,(H4,18,19,21)(H,22,23,25)
InChIKeyOXQPFUNBXNYHJS-UHFFFAOYSA-N
XLogP0.67
TPSA127.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 50.67
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-[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propylamino]propyl]guanidine?
The IUPAC name of 2-[3-[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propylamino]propyl]guanidine (CID 70645933) is 2-[3-[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propylamino]propyl]guanidine.
What is the SMILES notation for 2-[3-[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propylamino]propyl]guanidine?
The canonical SMILES for 2-[3-[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propylamino]propyl]guanidine is CC(C)(C)c1cc2cn(CCCNCCCN=C(N)N)c(=O)nc2[nH]1.
What is the InChIKey of 2-[3-[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propylamino]propyl]guanidine?
The InChIKey is OXQPFUNBXNYHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N7O/c1-17(2,3)13-10-12-11-24(16(25)23-14(12)22-13)9-5-7-20-6-4-8-21-15(18)19/h10-11,20H,4-9H2,1-3H3,(H4,18,19,21)(H,22,23,25).
What are the key properties of 2-[3-[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propylamino]propyl]guanidine?
2-[3-[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propylamino]propyl]guanidine has a molecular weight of 347.47 g/mol, XLogP of 0.67, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propylamino]propyl]guanidine is sourced from PubChem (CID 70645933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).