1-tert-butyl-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine

C13H22N8 — CID 111101803

IUPAC1-tert-butyl-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine
SMILESCn1ncc2c(NCC/N=C(\N)NC(C)(C)C)ncnc21
InChIInChI=1S/C13H22N8/c1-13(2,3)20-12(14)16-6-5-15-10-9-7-19-21(4)11(9)18-8-17-10/h7-8H,5-6H2,1-4H3,(H3,14,16,20)(H,15,17,18)
InChIKeyJQKYGCVRPNMRGO-UHFFFAOYSA-N
MW290.38 g/mol
LogP0.48
Rot. Bonds4

About 1-tert-butyl-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine

1-tert-butyl-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine (PubChem CID 111101803) has the molecular formula C13H22N8 and a molecular weight of 290.38 g/mol. Its IUPAC name is 1-tert-butyl-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine
PubChem CID111101803
Molecular FormulaC13H22N8
Molecular Weight290.38 g/mol
Exact Mass290.20
IUPAC Name1-tert-butyl-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine
SMILESCn1ncc2c(NCC/N=C(\N)NC(C)(C)C)ncnc21
InChIInChI=1S/C13H22N8/c1-13(2,3)20-12(14)16-6-5-15-10-9-7-19-21(4)11(9)18-8-17-10/h7-8H,5-6H2,1-4H3,(H3,14,16,20)(H,15,17,18)
InChIKeyJQKYGCVRPNMRGO-UHFFFAOYSA-N
XLogP0.48
TPSA106.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 50.48
H-Bond Donors ≤ 53
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 1-tert-butyl-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine?
The IUPAC name of 1-tert-butyl-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine (CID 111101803) is 1-tert-butyl-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine is Cn1ncc2c(NCC/N=C(\N)NC(C)(C)C)ncnc21.
What is the InChIKey of 1-tert-butyl-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine?
The InChIKey is JQKYGCVRPNMRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N8/c1-13(2,3)20-12(14)16-6-5-15-10-9-7-19-21(4)11(9)18-8-17-10/h7-8H,5-6H2,1-4H3,(H3,14,16,20)(H,15,17,18).
What are the key properties of 1-tert-butyl-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine?
1-tert-butyl-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine has a molecular weight of 290.38 g/mol, XLogP of 0.48, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine is sourced from PubChem (CID 111101803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).