6-(2,3-dihydro-1H-inden-1-ylmethylideneamino)-N-(1-propan-2-ylpyrazol-4-yl)-7H-purin-2-amine

C21H22N8 — CID 129275918

IUPAC6-(2,3-dihydro-1H-inden-1-ylmethylideneamino)-N-(1-propan-2-ylpyrazol-4-yl)-7H-purin-2-amine
SMILESCC(C)n1cc(Nc2nc(/N=C/C3CCc4ccccc43)c3[nH]cnc3n2)cn1
InChIInChI=1S/C21H22N8/c1-13(2)29-11-16(10-25-29)26-21-27-19(18-20(28-21)24-12-23-18)22-9-15-8-7-14-5-3-4-6-17(14)15/h3-6,9-13,15H,7-8H2,1-2H3,(H2,23,24,26,27,28)/b22-9+
InChIKeyFUDHXSJYLRNUGE-LSFURLLWSA-N
MW386.46 g/mol
LogP4.31
Rot. Bonds5

About 6-(2,3-dihydro-1H-inden-1-ylmethylideneamino)-N-(1-propan-2-ylpyrazol-4-yl)-7H-purin-2-amine

6-(2,3-dihydro-1H-inden-1-ylmethylideneamino)-N-(1-propan-2-ylpyrazol-4-yl)-7H-purin-2-amine (PubChem CID 129275918) has the molecular formula C21H22N8 and a molecular weight of 386.46 g/mol. Its IUPAC name is 6-(2,3-dihydro-1H-inden-1-ylmethylideneamino)-N-(1-propan-2-ylpyrazol-4-yl)-7H-purin-2-amine.

Molecular Properties

Compound Name6-(2,3-dihydro-1H-inden-1-ylmethylideneamino)-N-(1-propan-2-ylpyrazol-4-yl)-7H-purin-2-amine
PubChem CID129275918
Molecular FormulaC21H22N8
Molecular Weight386.46 g/mol
Exact Mass386.20
IUPAC Name6-(2,3-dihydro-1H-inden-1-ylmethylideneamino)-N-(1-propan-2-ylpyrazol-4-yl)-7H-purin-2-amine
SMILESCC(C)n1cc(Nc2nc(/N=C/C3CCc4ccccc43)c3[nH]cnc3n2)cn1
InChIInChI=1S/C21H22N8/c1-13(2)29-11-16(10-25-29)26-21-27-19(18-20(28-21)24-12-23-18)22-9-15-8-7-14-5-3-4-6-17(14)15/h3-6,9-13,15H,7-8H2,1-2H3,(H2,23,24,26,27,28)/b22-9+
InChIKeyFUDHXSJYLRNUGE-LSFURLLWSA-N
XLogP4.31
TPSA96.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1H-inden-1-ylmethylideneamino)-N-(1-propan-2-ylpyrazol-4-yl)-7H-purin-2-amine?
The IUPAC name of 6-(2,3-dihydro-1H-inden-1-ylmethylideneamino)-N-(1-propan-2-ylpyrazol-4-yl)-7H-purin-2-amine (CID 129275918) is 6-(2,3-dihydro-1H-inden-1-ylmethylideneamino)-N-(1-propan-2-ylpyrazol-4-yl)-7H-purin-2-amine.
What is the SMILES notation for 6-(2,3-dihydro-1H-inden-1-ylmethylideneamino)-N-(1-propan-2-ylpyrazol-4-yl)-7H-purin-2-amine?
The canonical SMILES for 6-(2,3-dihydro-1H-inden-1-ylmethylideneamino)-N-(1-propan-2-ylpyrazol-4-yl)-7H-purin-2-amine is CC(C)n1cc(Nc2nc(/N=C/C3CCc4ccccc43)c3[nH]cnc3n2)cn1.
What is the InChIKey of 6-(2,3-dihydro-1H-inden-1-ylmethylideneamino)-N-(1-propan-2-ylpyrazol-4-yl)-7H-purin-2-amine?
The InChIKey is FUDHXSJYLRNUGE-LSFURLLWSA-N. The full InChI is InChI=1S/C21H22N8/c1-13(2)29-11-16(10-25-29)26-21-27-19(18-20(28-21)24-12-23-18)22-9-15-8-7-14-5-3-4-6-17(14)15/h3-6,9-13,15H,7-8H2,1-2H3,(H2,23,24,26,27,28)/b22-9+.
What are the key properties of 6-(2,3-dihydro-1H-inden-1-ylmethylideneamino)-N-(1-propan-2-ylpyrazol-4-yl)-7H-purin-2-amine?
6-(2,3-dihydro-1H-inden-1-ylmethylideneamino)-N-(1-propan-2-ylpyrazol-4-yl)-7H-purin-2-amine has a molecular weight of 386.46 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydro-1H-inden-1-ylmethylideneamino)-N-(1-propan-2-ylpyrazol-4-yl)-7H-purin-2-amine is sourced from PubChem (CID 129275918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).