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

C26H34Cl2N6O2 — CID 134341559

IUPAC4-[(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
SMILESCc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC([C@@H]4CCCN(CCCC(O)O)C4)C3)cnc12
InChIInChI=1S/C26H34Cl2N6O2/c1-16-25-26(34(31-16)17(2)21-8-7-20(27)11-22(21)28)30-23(12-29-25)33-14-19(15-33)18-5-3-9-32(13-18)10-4-6-24(35)36/h7-8,11-12,17-19,24,35-36H,3-6,9-10,13-15H2,1-2H3/t17-,18-/m1/s1
InChIKeyZWCPJNCMMBXJNN-QZTJIDSGSA-N
MW533.50 g/mol
LogP4.29
Rot. Bonds8

About 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

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 (PubChem CID 134341559) has the molecular formula C26H34Cl2N6O2 and a molecular weight of 533.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID134341559
Molecular FormulaC26H34Cl2N6O2
Molecular Weight533.50 g/mol
Exact Mass532.21
IUPAC Name4-[(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
SMILESCc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC([C@@H]4CCCN(CCCC(O)O)C4)C3)cnc12
InChIInChI=1S/C26H34Cl2N6O2/c1-16-25-26(34(31-16)17(2)21-8-7-20(27)11-22(21)28)30-23(12-29-25)33-14-19(15-33)18-5-3-9-32(13-18)10-4-6-24(35)36/h7-8,11-12,17-19,24,35-36H,3-6,9-10,13-15H2,1-2H3/t17-,18-/m1/s1
InChIKeyZWCPJNCMMBXJNN-QZTJIDSGSA-N
XLogP4.29
TPSA90.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.50
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC([C@@H]4CCCN(CCCC(O)O)C4)C3)cnc12.
What is the InChIKey of 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?
The InChIKey is ZWCPJNCMMBXJNN-QZTJIDSGSA-N. The full InChI is InChI=1S/C26H34Cl2N6O2/c1-16-25-26(34(31-16)17(2)21-8-7-20(27)11-22(21)28)30-23(12-29-25)33-14-19(15-33)18-5-3-9-32(13-18)10-4-6-24(35)36/h7-8,11-12,17-19,24,35-36H,3-6,9-10,13-15H2,1-2H3/t17-,18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 533.50 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134341559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).