3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-[3-[1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrazine-2-carbonitrile

C23H28Cl2N6O — CID 139344096

IUPAC3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-[3-[1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrazine-2-carbonitrile
SMILESC[C@@H](Nc1nc(N2CC(C3CCCN(CCO)C3)C2)cnc1C#N)c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H28Cl2N6O/c1-15(19-5-4-18(24)9-20(19)25)28-23-21(10-26)27-11-22(29-23)31-13-17(14-31)16-3-2-6-30(12-16)7-8-32/h4-5,9,11,15-17,32H,2-3,6-8,12-14H2,1H3,(H,28,29)/t15-,16?/m1/s1
InChIKeyOHCLDSQLQLLOBA-AAFJCEBUSA-N
MW475.42 g/mol
LogP3.97
Rot. Bonds7

About 3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-[3-[1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrazine-2-carbonitrile

3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-[3-[1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrazine-2-carbonitrile (PubChem CID 139344096) has the molecular formula C23H28Cl2N6O and a molecular weight of 475.42 g/mol. Its IUPAC name is 3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-[3-[1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-[3-[1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrazine-2-carbonitrile
PubChem CID139344096
Molecular FormulaC23H28Cl2N6O
Molecular Weight475.42 g/mol
Exact Mass474.17
IUPAC Name3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-[3-[1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrazine-2-carbonitrile
SMILESC[C@@H](Nc1nc(N2CC(C3CCCN(CCO)C3)C2)cnc1C#N)c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H28Cl2N6O/c1-15(19-5-4-18(24)9-20(19)25)28-23-21(10-26)27-11-22(29-23)31-13-17(14-31)16-3-2-6-30(12-16)7-8-32/h4-5,9,11,15-17,32H,2-3,6-8,12-14H2,1H3,(H,28,29)/t15-,16?/m1/s1
InChIKeyOHCLDSQLQLLOBA-AAFJCEBUSA-N
XLogP3.97
TPSA88.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.42
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-[1-[6-[1-(2,4-dichlorophenyl)ethylamino]-5-methylpyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol
CID 138617230
1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile
CID 134225255
3-[1-(2,4-dichlorophenyl)ethylamino]-5-[3-[1-(3-hydroxybutyl)piperidin-3-yl]azetidin-1-yl]pyrazine-2-carboximidoyl cyanide
CID 142587388
2-[3-[1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol
CID 139344103
2-[(3R)-3-[1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol
CID 139344098
2-[3-[1-[4-[1-(2,4-dichlorophenyl)ethylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol
CID 138617170
2-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-iodopyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol
CID 172562520
4-[3-[1-[5-(cyanomethanimidoyl)-6-[1-(2,4-dichlorophenyl)ethylamino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]butanoic acid
CID 142279194
1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3S)-1-propylpiperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile
CID 134211172
2-[3-[1-[7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]oxadiazolo[5,4-b]pyridin-5-yl]azetidin-3-yl]piperidin-1-yl]ethanol
CID 176979165
N-[2-[3-[1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]acetamide
CID 134225363
2-[3-[1-[8-[1-(2,4-dichlorophenyl)ethylamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol
CID 176979289

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-[3-[1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrazine-2-carbonitrile?
The IUPAC name of 3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-[3-[1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrazine-2-carbonitrile (CID 139344096) is 3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-[3-[1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-[3-[1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-[3-[1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrazine-2-carbonitrile is C[C@@H](Nc1nc(N2CC(C3CCCN(CCO)C3)C2)cnc1C#N)c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-[3-[1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrazine-2-carbonitrile?
The InChIKey is OHCLDSQLQLLOBA-AAFJCEBUSA-N. The full InChI is InChI=1S/C23H28Cl2N6O/c1-15(19-5-4-18(24)9-20(19)25)28-23-21(10-26)27-11-22(29-23)31-13-17(14-31)16-3-2-6-30(12-16)7-8-32/h4-5,9,11,15-17,32H,2-3,6-8,12-14H2,1H3,(H,28,29)/t15-,16?/m1/s1.
What are the key properties of 3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-[3-[1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrazine-2-carbonitrile?
3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-[3-[1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrazine-2-carbonitrile has a molecular weight of 475.42 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-[3-[1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrazine-2-carbonitrile is sourced from PubChem (CID 139344096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).