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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Related Compounds

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CID 11289252
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CID 11380352
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CID 221159
CID 221159
CID 221158
CID 221158
CID 11149670
CID 11149670
CID 11242074
CID 11242074
CID 71222835
CID 71222835
CID 71223119
CID 71223119
CID 71223168
CID 71223168
CID 71223250
CID 71223250
CID 71223262
CID 71223262

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).