5-[[6-(3-cyclopentyl-3-hydroxyprop-1-ynyl)-5-[[3-(methylamino)cyclopentyl]amino]pyridazin-3-yl]amino]pyrazine-2-carbonitrile

C23H28N8O — CID 164598853

IUPAC5-[[6-(3-cyclopentyl-3-hydroxyprop-1-ynyl)-5-[[3-(methylamino)cyclopentyl]amino]pyridazin-3-yl]amino]pyrazine-2-carbonitrile
SMILESCNC1CCC(Nc2cc(Nc3cnc(C#N)cn3)nnc2C#CC(O)C2CCCC2)C1
InChIInChI=1S/C23H28N8O/c1-25-16-6-7-17(10-16)28-20-11-22(29-23-14-26-18(12-24)13-27-23)31-30-19(20)8-9-21(32)15-4-2-3-5-15/h11,13-17,21,25,32H,2-7,10H2,1H3,(H2,27,28,29,31)
InChIKeyPNAZUWVTROWDJC-UHFFFAOYSA-N
MW432.53 g/mol
LogP2.34
Rot. Bonds6

About 5-[[6-(3-cyclopentyl-3-hydroxyprop-1-ynyl)-5-[[3-(methylamino)cyclopentyl]amino]pyridazin-3-yl]amino]pyrazine-2-carbonitrile

5-[[6-(3-cyclopentyl-3-hydroxyprop-1-ynyl)-5-[[3-(methylamino)cyclopentyl]amino]pyridazin-3-yl]amino]pyrazine-2-carbonitrile (PubChem CID 164598853) has the molecular formula C23H28N8O and a molecular weight of 432.53 g/mol. Its IUPAC name is 5-[[6-(3-cyclopentyl-3-hydroxyprop-1-ynyl)-5-[[3-(methylamino)cyclopentyl]amino]pyridazin-3-yl]amino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[[6-(3-cyclopentyl-3-hydroxyprop-1-ynyl)-5-[[3-(methylamino)cyclopentyl]amino]pyridazin-3-yl]amino]pyrazine-2-carbonitrile
PubChem CID164598853
Molecular FormulaC23H28N8O
Molecular Weight432.53 g/mol
Exact Mass432.24
IUPAC Name5-[[6-(3-cyclopentyl-3-hydroxyprop-1-ynyl)-5-[[3-(methylamino)cyclopentyl]amino]pyridazin-3-yl]amino]pyrazine-2-carbonitrile
SMILESCNC1CCC(Nc2cc(Nc3cnc(C#N)cn3)nnc2C#CC(O)C2CCCC2)C1
InChIInChI=1S/C23H28N8O/c1-25-16-6-7-17(10-16)28-20-11-22(29-23-14-26-18(12-24)13-27-23)31-30-19(20)8-9-21(32)15-4-2-3-5-15/h11,13-17,21,25,32H,2-7,10H2,1H3,(H2,27,28,29,31)
InChIKeyPNAZUWVTROWDJC-UHFFFAOYSA-N
XLogP2.34
TPSA131.67 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-[(5-cyanopyrazin-2-yl)amino]-4-[[4-(dimethylamino)cyclohexyl]amino]-N-methylpyridazine-3-carboxamide
CID 164599326
5-[[5-[(3-aminocyclopentyl)amino]-6-(trifluoromethyl)pyridazin-3-yl]amino]pyrazine-2-carbonitrile
CID 164598960
5-[[5-[[3-(methylamino)cyclobutyl]methylamino]-6-(trifluoromethyl)pyridazin-3-yl]amino]pyrazine-2-carbonitrile
CID 155594757
4-(1-azaspiro[3.5]nonan-7-ylamino)-6-[(5-cyanopyrazin-2-yl)amino]-N-methylpyridazine-3-carboxamide
CID 164599198
5-[[5-(cyclohexylmethylamino)-6-methylpyridazin-3-yl]amino]pyrazine-2-carbonitrile
CID 167633129
4-(2-azaspiro[5.5]undecan-9-ylamino)-6-[(5-cyanopyrazin-2-yl)amino]-N-methylpyridazine-3-carboxamide
CID 164599187
5-[[6-(3-hydroxy-3-methylbut-1-ynyl)-5-(piperidin-4-ylmethylamino)pyridazin-3-yl]amino]pyrazine-2-carbonitrile
CID 155594895
5-[[5-[2-methoxy-4-[[(1R)-3-(methylamino)cyclopentyl]amino]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
CID 166726460
6-[(5-cyanopyrazin-2-yl)amino]-4-(3-hydroxycyclopentyl)oxy-N-methylpyridazine-3-carboxamide
CID 164598963
5-[[5-bromo-4-[(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]pyrazine-2-carbonitrile
CID 59613364
4-(2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[c]pyridin-7-ylamino)-6-[(5-cyanopyrazin-2-yl)amino]-N-methylpyridazine-3-carboxamide
CID 164599196
5-[[5-[(2,6-dimethylpiperidin-4-yl)methylamino]-6-propan-2-ylpyridazin-3-yl]amino]pyrazine-2-carbonitrile
CID 155594902

Frequently Asked Questions

What is the IUPAC name of 5-[[6-(3-cyclopentyl-3-hydroxyprop-1-ynyl)-5-[[3-(methylamino)cyclopentyl]amino]pyridazin-3-yl]amino]pyrazine-2-carbonitrile?
The IUPAC name of 5-[[6-(3-cyclopentyl-3-hydroxyprop-1-ynyl)-5-[[3-(methylamino)cyclopentyl]amino]pyridazin-3-yl]amino]pyrazine-2-carbonitrile (CID 164598853) is 5-[[6-(3-cyclopentyl-3-hydroxyprop-1-ynyl)-5-[[3-(methylamino)cyclopentyl]amino]pyridazin-3-yl]amino]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[[6-(3-cyclopentyl-3-hydroxyprop-1-ynyl)-5-[[3-(methylamino)cyclopentyl]amino]pyridazin-3-yl]amino]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[[6-(3-cyclopentyl-3-hydroxyprop-1-ynyl)-5-[[3-(methylamino)cyclopentyl]amino]pyridazin-3-yl]amino]pyrazine-2-carbonitrile is CNC1CCC(Nc2cc(Nc3cnc(C#N)cn3)nnc2C#CC(O)C2CCCC2)C1.
What is the InChIKey of 5-[[6-(3-cyclopentyl-3-hydroxyprop-1-ynyl)-5-[[3-(methylamino)cyclopentyl]amino]pyridazin-3-yl]amino]pyrazine-2-carbonitrile?
The InChIKey is PNAZUWVTROWDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8O/c1-25-16-6-7-17(10-16)28-20-11-22(29-23-14-26-18(12-24)13-27-23)31-30-19(20)8-9-21(32)15-4-2-3-5-15/h11,13-17,21,25,32H,2-7,10H2,1H3,(H2,27,28,29,31).
What are the key properties of 5-[[6-(3-cyclopentyl-3-hydroxyprop-1-ynyl)-5-[[3-(methylamino)cyclopentyl]amino]pyridazin-3-yl]amino]pyrazine-2-carbonitrile?
5-[[6-(3-cyclopentyl-3-hydroxyprop-1-ynyl)-5-[[3-(methylamino)cyclopentyl]amino]pyridazin-3-yl]amino]pyrazine-2-carbonitrile has a molecular weight of 432.53 g/mol, XLogP of 2.34, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(3-cyclopentyl-3-hydroxyprop-1-ynyl)-5-[[3-(methylamino)cyclopentyl]amino]pyridazin-3-yl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 164598853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).