bis(3-[(5-methylfuran-2-yl)methyl]-N-piperidin-4-ylimidazo[4,5-c]pyridin-2-amine);hydrate

C34H44N10O3 — CID 67947972

IUPACbis(3-[(5-methylfuran-2-yl)methyl]-N-piperidin-4-ylimidazo[4,5-c]pyridin-2-amine);hydrate
SMILESCc1ccc(Cn2c(NC3CCNCC3)nc3ccncc32)o1.Cc1ccc(Cn2c(NC3CCNCC3)nc3ccncc32)o1.O
InChIInChI=1S/2C17H21N5O.H2O/c2*1-12-2-3-14(23-12)11-22-16-10-19-9-6-15(16)21-17(22)20-13-4-7-18-8-5-13;/h2*2-3,6,9-10,13,18H,4-5,7-8,11H2,1H3,(H,20,21);1H2
InChIKeyLPLVIXMNNDDUET-UHFFFAOYSA-N
MW640.79 g/mol
LogP4.27
Rot. Bonds8

About bis(3-[(5-methylfuran-2-yl)methyl]-N-piperidin-4-ylimidazo[4,5-c]pyridin-2-amine);hydrate

bis(3-[(5-methylfuran-2-yl)methyl]-N-piperidin-4-ylimidazo[4,5-c]pyridin-2-amine);hydrate (PubChem CID 67947972) has the molecular formula C34H44N10O3 and a molecular weight of 640.79 g/mol. Its IUPAC name is bis(3-[(5-methylfuran-2-yl)methyl]-N-piperidin-4-ylimidazo[4,5-c]pyridin-2-amine);hydrate.

Molecular Properties

Compound Namebis(3-[(5-methylfuran-2-yl)methyl]-N-piperidin-4-ylimidazo[4,5-c]pyridin-2-amine);hydrate
PubChem CID67947972
Molecular FormulaC34H44N10O3
Molecular Weight640.79 g/mol
Exact Mass640.36
IUPAC Namebis(3-[(5-methylfuran-2-yl)methyl]-N-piperidin-4-ylimidazo[4,5-c]pyridin-2-amine);hydrate
SMILESCc1ccc(Cn2c(NC3CCNCC3)nc3ccncc32)o1.Cc1ccc(Cn2c(NC3CCNCC3)nc3ccncc32)o1.O
InChIInChI=1S/2C17H21N5O.H2O/c2*1-12-2-3-14(23-12)11-22-16-10-19-9-6-15(16)21-17(22)20-13-4-7-18-8-5-13;/h2*2-3,6,9-10,13,18H,4-5,7-8,11H2,1H3,(H,20,21);1H2
InChIKeyLPLVIXMNNDDUET-UHFFFAOYSA-N
XLogP4.27
TPSA167.32 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.79
LogP ≤ 54.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of bis(3-[(5-methylfuran-2-yl)methyl]-N-piperidin-4-ylimidazo[4,5-c]pyridin-2-amine);hydrate?
The IUPAC name of bis(3-[(5-methylfuran-2-yl)methyl]-N-piperidin-4-ylimidazo[4,5-c]pyridin-2-amine);hydrate (CID 67947972) is bis(3-[(5-methylfuran-2-yl)methyl]-N-piperidin-4-ylimidazo[4,5-c]pyridin-2-amine);hydrate.
What is the SMILES notation for bis(3-[(5-methylfuran-2-yl)methyl]-N-piperidin-4-ylimidazo[4,5-c]pyridin-2-amine);hydrate?
The canonical SMILES for bis(3-[(5-methylfuran-2-yl)methyl]-N-piperidin-4-ylimidazo[4,5-c]pyridin-2-amine);hydrate is Cc1ccc(Cn2c(NC3CCNCC3)nc3ccncc32)o1.Cc1ccc(Cn2c(NC3CCNCC3)nc3ccncc32)o1.O.
What is the InChIKey of bis(3-[(5-methylfuran-2-yl)methyl]-N-piperidin-4-ylimidazo[4,5-c]pyridin-2-amine);hydrate?
The InChIKey is LPLVIXMNNDDUET-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H21N5O.H2O/c2*1-12-2-3-14(23-12)11-22-16-10-19-9-6-15(16)21-17(22)20-13-4-7-18-8-5-13;/h2*2-3,6,9-10,13,18H,4-5,7-8,11H2,1H3,(H,20,21);1H2.
What are the key properties of bis(3-[(5-methylfuran-2-yl)methyl]-N-piperidin-4-ylimidazo[4,5-c]pyridin-2-amine);hydrate?
bis(3-[(5-methylfuran-2-yl)methyl]-N-piperidin-4-ylimidazo[4,5-c]pyridin-2-amine);hydrate has a molecular weight of 640.79 g/mol, XLogP of 4.27, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-[(5-methylfuran-2-yl)methyl]-N-piperidin-4-ylimidazo[4,5-c]pyridin-2-amine);hydrate is sourced from PubChem (CID 67947972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).