3-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile

C20H25N5O — CID 75361466

IUPAC3-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(NCc2ccc(N3CCC(CO)CC3)cc2)c(C#N)c1C
InChIInChI=1S/C20H25N5O/c1-14-15(2)23-24-20(19(14)11-21)22-12-16-3-5-18(6-4-16)25-9-7-17(13-26)8-10-25/h3-6,17,26H,7-10,12-13H2,1-2H3,(H,22,24)
InChIKeyUAEFPYFLIWEYCF-UHFFFAOYSA-N
MW351.45 g/mol
LogP2.79
Rot. Bonds5

About 3-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile

3-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile (PubChem CID 75361466) has the molecular formula C20H25N5O and a molecular weight of 351.45 g/mol. Its IUPAC name is 3-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile
PubChem CID75361466
Molecular FormulaC20H25N5O
Molecular Weight351.45 g/mol
Exact Mass351.21
IUPAC Name3-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(NCc2ccc(N3CCC(CO)CC3)cc2)c(C#N)c1C
InChIInChI=1S/C20H25N5O/c1-14-15(2)23-24-20(19(14)11-21)22-12-16-3-5-18(6-4-16)25-9-7-17(13-26)8-10-25/h3-6,17,26H,7-10,12-13H2,1-2H3,(H,22,24)
InChIKeyUAEFPYFLIWEYCF-UHFFFAOYSA-N
XLogP2.79
TPSA85.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile?
The IUPAC name of 3-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile (CID 75361466) is 3-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile is Cc1nnc(NCc2ccc(N3CCC(CO)CC3)cc2)c(C#N)c1C.
What is the InChIKey of 3-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile?
The InChIKey is UAEFPYFLIWEYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O/c1-14-15(2)23-24-20(19(14)11-21)22-12-16-3-5-18(6-4-16)25-9-7-17(13-26)8-10-25/h3-6,17,26H,7-10,12-13H2,1-2H3,(H,22,24).
What are the key properties of 3-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile?
3-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile has a molecular weight of 351.45 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile is sourced from PubChem (CID 75361466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).