3-[6-oxo-1-[[3-[5-(1-piperidin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile;hydrate;hydrochloride

C29H31ClN6O3 — CID 66983511

IUPAC3-[6-oxo-1-[[3-[5-(1-piperidin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile;hydrate;hydrochloride
SMILESCC(Oc1cnc(-c2cccc(Cn3nc(-c4cccc(C#N)c4)ccc3=O)c2)nc1)C1CCNCC1.Cl.O
InChIInChI=1S/C29H28N6O2.ClH.H2O/c1-20(23-10-12-31-13-11-23)37-26-17-32-29(33-18-26)25-7-3-5-22(15-25)19-35-28(36)9-8-27(34-35)24-6-2-4-21(14-24)16-30;;/h2-9,14-15,17-18,20,23,31H,10-13,19H2,1H3;1H;1H2
InChIKeyAQNCNRKUHJHLFU-UHFFFAOYSA-N
MW547.06 g/mol
LogP3.65
Rot. Bonds7

About 3-[6-oxo-1-[[3-[5-(1-piperidin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile;hydrate;hydrochloride

3-[6-oxo-1-[[3-[5-(1-piperidin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile;hydrate;hydrochloride (PubChem CID 66983511) has the molecular formula C29H31ClN6O3 and a molecular weight of 547.06 g/mol. Its IUPAC name is 3-[6-oxo-1-[[3-[5-(1-piperidin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile;hydrate;hydrochloride.

Molecular Properties

Compound Name3-[6-oxo-1-[[3-[5-(1-piperidin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile;hydrate;hydrochloride
PubChem CID66983511
Molecular FormulaC29H31ClN6O3
Molecular Weight547.06 g/mol
Exact Mass546.21
IUPAC Name3-[6-oxo-1-[[3-[5-(1-piperidin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile;hydrate;hydrochloride
SMILESCC(Oc1cnc(-c2cccc(Cn3nc(-c4cccc(C#N)c4)ccc3=O)c2)nc1)C1CCNCC1.Cl.O
InChIInChI=1S/C29H28N6O2.ClH.H2O/c1-20(23-10-12-31-13-11-23)37-26-17-32-29(33-18-26)25-7-3-5-22(15-25)19-35-28(36)9-8-27(34-35)24-6-2-4-21(14-24)16-30;;/h2-9,14-15,17-18,20,23,31H,10-13,19H2,1H3;1H;1H2
InChIKeyAQNCNRKUHJHLFU-UHFFFAOYSA-N
XLogP3.65
TPSA137.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.06
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[6-oxo-1-[[3-[5-(1-piperidin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile;hydrate;hydrochloride?
The IUPAC name of 3-[6-oxo-1-[[3-[5-(1-piperidin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile;hydrate;hydrochloride (CID 66983511) is 3-[6-oxo-1-[[3-[5-(1-piperidin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile;hydrate;hydrochloride.
What is the SMILES notation for 3-[6-oxo-1-[[3-[5-(1-piperidin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile;hydrate;hydrochloride?
The canonical SMILES for 3-[6-oxo-1-[[3-[5-(1-piperidin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile;hydrate;hydrochloride is CC(Oc1cnc(-c2cccc(Cn3nc(-c4cccc(C#N)c4)ccc3=O)c2)nc1)C1CCNCC1.Cl.O.
What is the InChIKey of 3-[6-oxo-1-[[3-[5-(1-piperidin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile;hydrate;hydrochloride?
The InChIKey is AQNCNRKUHJHLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O2.ClH.H2O/c1-20(23-10-12-31-13-11-23)37-26-17-32-29(33-18-26)25-7-3-5-22(15-25)19-35-28(36)9-8-27(34-35)24-6-2-4-21(14-24)16-30;;/h2-9,14-15,17-18,20,23,31H,10-13,19H2,1H3;1H;1H2.
What are the key properties of 3-[6-oxo-1-[[3-[5-(1-piperidin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile;hydrate;hydrochloride?
3-[6-oxo-1-[[3-[5-(1-piperidin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile;hydrate;hydrochloride has a molecular weight of 547.06 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-oxo-1-[[3-[5-(1-piperidin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile;hydrate;hydrochloride is sourced from PubChem (CID 66983511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).