ethyl 2-[(3S)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]acetate

C24H31Cl2N5O2 — CID 139356543

IUPACethyl 2-[(3S)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC[C@@H](C2CN(c3cncc(N[C@H](C)c4ccc(Cl)cc4Cl)n3)C2)C1
InChIInChI=1S/C24H31Cl2N5O2/c1-3-33-24(32)15-30-8-4-5-17(12-30)18-13-31(14-18)23-11-27-10-22(29-23)28-16(2)20-7-6-19(25)9-21(20)26/h6-7,9-11,16-18H,3-5,8,12-15H2,1-2H3,(H,28,29)/t16-,17-/m1/s1
InChIKeyYRXYCFQSBVWFQC-IAGOWNOFSA-N
MW492.45 g/mol
LogP4.67
Rot. Bonds8

About ethyl 2-[(3S)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]acetate

ethyl 2-[(3S)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]acetate (PubChem CID 139356543) has the molecular formula C24H31Cl2N5O2 and a molecular weight of 492.45 g/mol. Its IUPAC name is ethyl 2-[(3S)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]acetate
PubChem CID139356543
Molecular FormulaC24H31Cl2N5O2
Molecular Weight492.45 g/mol
Exact Mass491.19
IUPAC Nameethyl 2-[(3S)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC[C@@H](C2CN(c3cncc(N[C@H](C)c4ccc(Cl)cc4Cl)n3)C2)C1
InChIInChI=1S/C24H31Cl2N5O2/c1-3-33-24(32)15-30-8-4-5-17(12-30)18-13-31(14-18)23-11-27-10-22(29-23)28-16(2)20-7-6-19(25)9-21(20)26/h6-7,9-11,16-18H,3-5,8,12-15H2,1-2H3,(H,28,29)/t16-,17-/m1/s1
InChIKeyYRXYCFQSBVWFQC-IAGOWNOFSA-N
XLogP4.67
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.45
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(3R)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]propanamide
CID 139356448
1-[(3R)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]propan-2-ol
CID 139356351
methyl N-[2-[(3S)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate
CID 139356393
methyl N-[2-[(3R)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate
CID 139356440
2-[3-[1-[6-[1-(2,4-dichlorophenyl)ethylamino]-5-methylpyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol
CID 138617230
3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-[3-[1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrazine-2-carbonitrile
CID 139344096
3-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propanamide
CID 134211126
N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]-2-methylpropanamide
CID 134225231
1-[(1S)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carboxamide
CID 134210754
3-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propanoic acid;ethane
CID 142279220
4-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]butane-1,1-diol
CID 134341559
ethyl (3R)-1-[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxylate
CID 8532308

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]acetate?
The IUPAC name of ethyl 2-[(3S)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]acetate (CID 139356543) is ethyl 2-[(3S)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[(3S)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]acetate is CCOC(=O)CN1CCC[C@@H](C2CN(c3cncc(N[C@H](C)c4ccc(Cl)cc4Cl)n3)C2)C1.
What is the InChIKey of ethyl 2-[(3S)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]acetate?
The InChIKey is YRXYCFQSBVWFQC-IAGOWNOFSA-N. The full InChI is InChI=1S/C24H31Cl2N5O2/c1-3-33-24(32)15-30-8-4-5-17(12-30)18-13-31(14-18)23-11-27-10-22(29-23)28-16(2)20-7-6-19(25)9-21(20)26/h6-7,9-11,16-18H,3-5,8,12-15H2,1-2H3,(H,28,29)/t16-,17-/m1/s1.
What are the key properties of ethyl 2-[(3S)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]acetate?
ethyl 2-[(3S)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]acetate has a molecular weight of 492.45 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]acetate is sourced from PubChem (CID 139356543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).