bis(9-(furan-2-ylmethyl)-N-piperidin-4-ylpurin-8-amine);hydrate

C30H38N12O3 — CID 67878730

IUPACbis(9-(furan-2-ylmethyl)-N-piperidin-4-ylpurin-8-amine);hydrate
SMILESO.c1coc(Cn2c(NC3CCNCC3)nc3cncnc32)c1.c1coc(Cn2c(NC3CCNCC3)nc3cncnc32)c1
InChIInChI=1S/2C15H18N6O.H2O/c2*1-2-12(22-7-1)9-21-14-13(8-17-10-18-14)20-15(21)19-11-3-5-16-6-4-11;/h2*1-2,7-8,10-11,16H,3-6,9H2,(H,19,20);1H2
InChIKeyCKKNJEUTIMJTNQ-UHFFFAOYSA-N
MW614.72 g/mol
LogP2.44
Rot. Bonds8

About bis(9-(furan-2-ylmethyl)-N-piperidin-4-ylpurin-8-amine);hydrate

bis(9-(furan-2-ylmethyl)-N-piperidin-4-ylpurin-8-amine);hydrate (PubChem CID 67878730) has the molecular formula C30H38N12O3 and a molecular weight of 614.72 g/mol. Its IUPAC name is bis(9-(furan-2-ylmethyl)-N-piperidin-4-ylpurin-8-amine);hydrate.

Molecular Properties

Compound Namebis(9-(furan-2-ylmethyl)-N-piperidin-4-ylpurin-8-amine);hydrate
PubChem CID67878730
Molecular FormulaC30H38N12O3
Molecular Weight614.72 g/mol
Exact Mass614.32
IUPAC Namebis(9-(furan-2-ylmethyl)-N-piperidin-4-ylpurin-8-amine);hydrate
SMILESO.c1coc(Cn2c(NC3CCNCC3)nc3cncnc32)c1.c1coc(Cn2c(NC3CCNCC3)nc3cncnc32)c1
InChIInChI=1S/2C15H18N6O.H2O/c2*1-2-12(22-7-1)9-21-14-13(8-17-10-18-14)20-15(21)19-11-3-5-16-6-4-11;/h2*1-2,7-8,10-11,16H,3-6,9H2,(H,19,20);1H2
InChIKeyCKKNJEUTIMJTNQ-UHFFFAOYSA-N
XLogP2.44
TPSA193.10 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.72
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of bis(9-(furan-2-ylmethyl)-N-piperidin-4-ylpurin-8-amine);hydrate?
The IUPAC name of bis(9-(furan-2-ylmethyl)-N-piperidin-4-ylpurin-8-amine);hydrate (CID 67878730) is bis(9-(furan-2-ylmethyl)-N-piperidin-4-ylpurin-8-amine);hydrate.
What is the SMILES notation for bis(9-(furan-2-ylmethyl)-N-piperidin-4-ylpurin-8-amine);hydrate?
The canonical SMILES for bis(9-(furan-2-ylmethyl)-N-piperidin-4-ylpurin-8-amine);hydrate is O.c1coc(Cn2c(NC3CCNCC3)nc3cncnc32)c1.c1coc(Cn2c(NC3CCNCC3)nc3cncnc32)c1.
What is the InChIKey of bis(9-(furan-2-ylmethyl)-N-piperidin-4-ylpurin-8-amine);hydrate?
The InChIKey is CKKNJEUTIMJTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H18N6O.H2O/c2*1-2-12(22-7-1)9-21-14-13(8-17-10-18-14)20-15(21)19-11-3-5-16-6-4-11;/h2*1-2,7-8,10-11,16H,3-6,9H2,(H,19,20);1H2.
What are the key properties of bis(9-(furan-2-ylmethyl)-N-piperidin-4-ylpurin-8-amine);hydrate?
bis(9-(furan-2-ylmethyl)-N-piperidin-4-ylpurin-8-amine);hydrate has a molecular weight of 614.72 g/mol, XLogP of 2.44, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(9-(furan-2-ylmethyl)-N-piperidin-4-ylpurin-8-amine);hydrate is sourced from PubChem (CID 67878730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).