2-[3-[[(2E,4E)-5-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-ethenylhexa-2,4-dienyl]amino]propyl]guanidine

C22H33N7O — CID 134447087

IUPAC2-[3-[[(2E,4E)-5-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-ethenylhexa-2,4-dienyl]amino]propyl]guanidine
SMILESC=C/C(=C\C=C(/C)n1cc2cc(C(C)(C)C)[nH]c2nc1=O)CNCCCN=C(N)N
InChIInChI=1S/C22H33N7O/c1-6-16(13-25-10-7-11-26-20(23)24)9-8-15(2)29-14-17-12-18(22(3,4)5)27-19(17)28-21(29)30/h6,8-9,12,14,25H,1,7,10-11,13H2,2-5H3,(H4,23,24,26)(H,27,28,30)/b15-8+,16-9+
InChIKeyIKSNMXSVZHDKPE-BVXMOGEKSA-N
MW411.55 g/mol
LogP2.25
Rot. Bonds9

About 2-[3-[[(2E,4E)-5-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-ethenylhexa-2,4-dienyl]amino]propyl]guanidine

2-[3-[[(2E,4E)-5-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-ethenylhexa-2,4-dienyl]amino]propyl]guanidine (PubChem CID 134447087) has the molecular formula C22H33N7O and a molecular weight of 411.55 g/mol. Its IUPAC name is 2-[3-[[(2E,4E)-5-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-ethenylhexa-2,4-dienyl]amino]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[[(2E,4E)-5-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-ethenylhexa-2,4-dienyl]amino]propyl]guanidine
PubChem CID134447087
Molecular FormulaC22H33N7O
Molecular Weight411.55 g/mol
Exact Mass411.27
IUPAC Name2-[3-[[(2E,4E)-5-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-ethenylhexa-2,4-dienyl]amino]propyl]guanidine
SMILESC=C/C(=C\C=C(/C)n1cc2cc(C(C)(C)C)[nH]c2nc1=O)CNCCCN=C(N)N
InChIInChI=1S/C22H33N7O/c1-6-16(13-25-10-7-11-26-20(23)24)9-8-15(2)29-14-17-12-18(22(3,4)5)27-19(17)28-21(29)30/h6,8-9,12,14,25H,1,7,10-11,13H2,2-5H3,(H4,23,24,26)(H,27,28,30)/b15-8+,16-9+
InChIKeyIKSNMXSVZHDKPE-BVXMOGEKSA-N
XLogP2.25
TPSA127.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 52.25
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(2E,4E)-5-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-ethenylhexa-2,4-dienyl]amino]propyl]guanidine?
The IUPAC name of 2-[3-[[(2E,4E)-5-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-ethenylhexa-2,4-dienyl]amino]propyl]guanidine (CID 134447087) is 2-[3-[[(2E,4E)-5-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-ethenylhexa-2,4-dienyl]amino]propyl]guanidine.
What is the SMILES notation for 2-[3-[[(2E,4E)-5-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-ethenylhexa-2,4-dienyl]amino]propyl]guanidine?
The canonical SMILES for 2-[3-[[(2E,4E)-5-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-ethenylhexa-2,4-dienyl]amino]propyl]guanidine is C=C/C(=C\C=C(/C)n1cc2cc(C(C)(C)C)[nH]c2nc1=O)CNCCCN=C(N)N.
What is the InChIKey of 2-[3-[[(2E,4E)-5-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-ethenylhexa-2,4-dienyl]amino]propyl]guanidine?
The InChIKey is IKSNMXSVZHDKPE-BVXMOGEKSA-N. The full InChI is InChI=1S/C22H33N7O/c1-6-16(13-25-10-7-11-26-20(23)24)9-8-15(2)29-14-17-12-18(22(3,4)5)27-19(17)28-21(29)30/h6,8-9,12,14,25H,1,7,10-11,13H2,2-5H3,(H4,23,24,26)(H,27,28,30)/b15-8+,16-9+.
What are the key properties of 2-[3-[[(2E,4E)-5-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-ethenylhexa-2,4-dienyl]amino]propyl]guanidine?
2-[3-[[(2E,4E)-5-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-ethenylhexa-2,4-dienyl]amino]propyl]guanidine has a molecular weight of 411.55 g/mol, XLogP of 2.25, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(2E,4E)-5-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-ethenylhexa-2,4-dienyl]amino]propyl]guanidine is sourced from PubChem (CID 134447087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).