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

C26H32Cl2N6O2 — CID 134210775

IUPACethyl 2-[3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCCC(C2CN(c3cnc4c(C)nn([C@H](C)c5ccc(Cl)cc5Cl)c4n3)C2)C1
InChIInChI=1S/C26H32Cl2N6O2/c1-4-36-24(35)15-32-9-5-6-18(12-32)19-13-33(14-19)23-11-29-25-16(2)31-34(26(25)30-23)17(3)21-8-7-20(27)10-22(21)28/h7-8,10-11,17-19H,4-6,9,12-15H2,1-3H3/t17-,18?/m1/s1
InChIKeyWPHCFDWCZLDIEM-QNSVNVJESA-N
MW531.49 g/mol
LogP4.76
Rot. Bonds7

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

ethyl 2-[3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]acetate (PubChem CID 134210775) has the molecular formula C26H32Cl2N6O2 and a molecular weight of 531.49 g/mol. Its IUPAC name is ethyl 2-[3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]acetate
PubChem CID134210775
Molecular FormulaC26H32Cl2N6O2
Molecular Weight531.49 g/mol
Exact Mass530.20
IUPAC Nameethyl 2-[3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCCC(C2CN(c3cnc4c(C)nn([C@H](C)c5ccc(Cl)cc5Cl)c4n3)C2)C1
InChIInChI=1S/C26H32Cl2N6O2/c1-4-36-24(35)15-32-9-5-6-18(12-32)19-13-33(14-19)23-11-29-25-16(2)31-34(26(25)30-23)17(3)21-8-7-20(27)10-22(21)28/h7-8,10-11,17-19H,4-6,9,12-15H2,1-3H3/t17-,18?/m1/s1
InChIKeyWPHCFDWCZLDIEM-QNSVNVJESA-N
XLogP4.76
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.49
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]acetate (CID 134210775) is ethyl 2-[3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]acetate is CCOC(=O)CN1CCCC(C2CN(c3cnc4c(C)nn([C@H](C)c5ccc(Cl)cc5Cl)c4n3)C2)C1.
What is the InChIKey of ethyl 2-[3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]acetate?
The InChIKey is WPHCFDWCZLDIEM-QNSVNVJESA-N. The full InChI is InChI=1S/C26H32Cl2N6O2/c1-4-36-24(35)15-32-9-5-6-18(12-32)19-13-33(14-19)23-11-29-25-16(2)31-34(26(25)30-23)17(3)21-8-7-20(27)10-22(21)28/h7-8,10-11,17-19H,4-6,9,12-15H2,1-3H3/t17-,18?/m1/s1.
What are the key properties of ethyl 2-[3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]acetate?
ethyl 2-[3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]acetate has a molecular weight of 531.49 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]acetate is sourced from PubChem (CID 134210775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).