3-[6-oxo-1-[[3-[5-(2-piperidin-4-yl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile

C30H28N8O — CID 71039093

IUPAC3-[6-oxo-1-[[3-[5-(2-piperidin-4-yl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc(C5C=NN(C6CCNCC6)C5)cn4)c3)n2)c1
InChIInChI=1S/C30H28N8O/c31-15-21-3-1-5-23(13-21)28-7-8-29(39)38(36-28)19-22-4-2-6-24(14-22)30-33-16-25(17-34-30)26-18-35-37(20-26)27-9-11-32-12-10-27/h1-8,13-14,16-18,26-27,32H,9-12,19-20H2
InChIKeyAKEWDQMUVOVMHR-UHFFFAOYSA-N
MW516.61 g/mol
LogP3.42
Rot. Bonds6

About 3-[6-oxo-1-[[3-[5-(2-piperidin-4-yl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile

3-[6-oxo-1-[[3-[5-(2-piperidin-4-yl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile (PubChem CID 71039093) has the molecular formula C30H28N8O and a molecular weight of 516.61 g/mol. Its IUPAC name is 3-[6-oxo-1-[[3-[5-(2-piperidin-4-yl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[6-oxo-1-[[3-[5-(2-piperidin-4-yl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile
PubChem CID71039093
Molecular FormulaC30H28N8O
Molecular Weight516.61 g/mol
Exact Mass516.24
IUPAC Name3-[6-oxo-1-[[3-[5-(2-piperidin-4-yl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc(C5C=NN(C6CCNCC6)C5)cn4)c3)n2)c1
InChIInChI=1S/C30H28N8O/c31-15-21-3-1-5-23(13-21)28-7-8-29(39)38(36-28)19-22-4-2-6-24(14-22)30-33-16-25(17-34-30)26-18-35-37(20-26)27-9-11-32-12-10-27/h1-8,13-14,16-18,26-27,32H,9-12,19-20H2
InChIKeyAKEWDQMUVOVMHR-UHFFFAOYSA-N
XLogP3.42
TPSA112.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.61
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[6-oxo-1-[[3-[5-(2-piperidin-4-yl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile?
The IUPAC name of 3-[6-oxo-1-[[3-[5-(2-piperidin-4-yl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile (CID 71039093) is 3-[6-oxo-1-[[3-[5-(2-piperidin-4-yl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile.
What is the SMILES notation for 3-[6-oxo-1-[[3-[5-(2-piperidin-4-yl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile?
The canonical SMILES for 3-[6-oxo-1-[[3-[5-(2-piperidin-4-yl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile is N#Cc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc(C5C=NN(C6CCNCC6)C5)cn4)c3)n2)c1.
What is the InChIKey of 3-[6-oxo-1-[[3-[5-(2-piperidin-4-yl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile?
The InChIKey is AKEWDQMUVOVMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N8O/c31-15-21-3-1-5-23(13-21)28-7-8-29(39)38(36-28)19-22-4-2-6-24(14-22)30-33-16-25(17-34-30)26-18-35-37(20-26)27-9-11-32-12-10-27/h1-8,13-14,16-18,26-27,32H,9-12,19-20H2.
What are the key properties of 3-[6-oxo-1-[[3-[5-(2-piperidin-4-yl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile?
3-[6-oxo-1-[[3-[5-(2-piperidin-4-yl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile has a molecular weight of 516.61 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-oxo-1-[[3-[5-(2-piperidin-4-yl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile is sourced from PubChem (CID 71039093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).