methanol;bis(7H-purin-6-amine);bis(pyridine-3-carboxamide)

C23H26N14O3 — CID 67811269

IUPACmethanol;bis(7H-purin-6-amine);bis(pyridine-3-carboxamide)
SMILESCO.NC(=O)c1cccnc1.NC(=O)c1cccnc1.Nc1ncnc2nc[nH]c12.Nc1ncnc2nc[nH]c12
InChIInChI=1S/2C6H6N2O.2C5H5N5.CH4O/c2*7-6(9)5-2-1-3-8-4-5;2*6-4-3-5(9-1-7-3)10-2-8-4;1-2/h2*1-4H,(H2,7,9);2*1-2H,(H3,6,7,8,9,10);2H,1H3
InChIKeyBDGGQPGKTIVOAR-UHFFFAOYSA-N
MW546.56 g/mol
LogP-0.16
Rot. Bonds2

About methanol;bis(7H-purin-6-amine);bis(pyridine-3-carboxamide)

methanol;bis(7H-purin-6-amine);bis(pyridine-3-carboxamide) (PubChem CID 67811269) has the molecular formula C23H26N14O3 and a molecular weight of 546.56 g/mol. Its IUPAC name is methanol;bis(7H-purin-6-amine);bis(pyridine-3-carboxamide).

Molecular Properties

Compound Namemethanol;bis(7H-purin-6-amine);bis(pyridine-3-carboxamide)
PubChem CID67811269
Molecular FormulaC23H26N14O3
Molecular Weight546.56 g/mol
Exact Mass546.23
IUPAC Namemethanol;bis(7H-purin-6-amine);bis(pyridine-3-carboxamide)
SMILESCO.NC(=O)c1cccnc1.NC(=O)c1cccnc1.Nc1ncnc2nc[nH]c12.Nc1ncnc2nc[nH]c12
InChIInChI=1S/2C6H6N2O.2C5H5N5.CH4O/c2*7-6(9)5-2-1-3-8-4-5;2*6-4-3-5(9-1-7-3)10-2-8-4;1-2/h2*1-4H,(H2,7,9);2*1-2H,(H3,6,7,8,9,10);2H,1H3
InChIKeyBDGGQPGKTIVOAR-UHFFFAOYSA-N
XLogP-0.16
TPSA293.15 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500546.56
LogP ≤ 5-0.16
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of methanol;bis(7H-purin-6-amine);bis(pyridine-3-carboxamide)?
The IUPAC name of methanol;bis(7H-purin-6-amine);bis(pyridine-3-carboxamide) (CID 67811269) is methanol;bis(7H-purin-6-amine);bis(pyridine-3-carboxamide).
What is the SMILES notation for methanol;bis(7H-purin-6-amine);bis(pyridine-3-carboxamide)?
The canonical SMILES for methanol;bis(7H-purin-6-amine);bis(pyridine-3-carboxamide) is CO.NC(=O)c1cccnc1.NC(=O)c1cccnc1.Nc1ncnc2nc[nH]c12.Nc1ncnc2nc[nH]c12.
What is the InChIKey of methanol;bis(7H-purin-6-amine);bis(pyridine-3-carboxamide)?
The InChIKey is BDGGQPGKTIVOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H6N2O.2C5H5N5.CH4O/c2*7-6(9)5-2-1-3-8-4-5;2*6-4-3-5(9-1-7-3)10-2-8-4;1-2/h2*1-4H,(H2,7,9);2*1-2H,(H3,6,7,8,9,10);2H,1H3.
What are the key properties of methanol;bis(7H-purin-6-amine);bis(pyridine-3-carboxamide)?
methanol;bis(7H-purin-6-amine);bis(pyridine-3-carboxamide) has a molecular weight of 546.56 g/mol, XLogP of -0.16, 2 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;bis(7H-purin-6-amine);bis(pyridine-3-carboxamide) is sourced from PubChem (CID 67811269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).