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

C26H34Cl2N6O — CID 134335356

IUPAC[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-4-[(3R)-3-methylpiperidin-1-yl]piperidin-3-yl]methanol
SMILESCc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCC[C@@H](C)C4)[C@H](CO)C3)cnc12
InChIInChI=1S/C26H34Cl2N6O/c1-16-5-4-9-32(13-16)23-8-10-33(14-19(23)15-35)24-12-29-25-17(2)31-34(26(25)30-24)18(3)21-7-6-20(27)11-22(21)28/h6-7,11-12,16,18-19,23,35H,4-5,8-10,13-15H2,1-3H3/t16-,18-,19+,23?/m1/s1
InChIKeyWVLBEFKQXCJGKV-KJNCVPBBSA-N
MW517.51 g/mol
LogP4.97
Rot. Bonds5

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

[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-4-[(3R)-3-methylpiperidin-1-yl]piperidin-3-yl]methanol (PubChem CID 134335356) has the molecular formula C26H34Cl2N6O and a molecular weight of 517.51 g/mol. Its IUPAC name is [(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-4-[(3R)-3-methylpiperidin-1-yl]piperidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-4-[(3R)-3-methylpiperidin-1-yl]piperidin-3-yl]methanol
PubChem CID134335356
Molecular FormulaC26H34Cl2N6O
Molecular Weight517.51 g/mol
Exact Mass516.22
IUPAC Name[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-4-[(3R)-3-methylpiperidin-1-yl]piperidin-3-yl]methanol
SMILESCc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCC[C@@H](C)C4)[C@H](CO)C3)cnc12
InChIInChI=1S/C26H34Cl2N6O/c1-16-5-4-9-32(13-16)23-8-10-33(14-19(23)15-35)24-12-29-25-17(2)31-34(26(25)30-24)18(3)21-7-6-20(27)11-22(21)28/h6-7,11-12,16,18-19,23,35H,4-5,8-10,13-15H2,1-3H3/t16-,18-,19+,23?/m1/s1
InChIKeyWVLBEFKQXCJGKV-KJNCVPBBSA-N
XLogP4.97
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.51
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-4-[(3R)-3-methylpiperidin-1-yl]piperidin-3-yl]methanol?
The IUPAC name of [(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-4-[(3R)-3-methylpiperidin-1-yl]piperidin-3-yl]methanol (CID 134335356) is [(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-4-[(3R)-3-methylpiperidin-1-yl]piperidin-3-yl]methanol.
What is the SMILES notation for [(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-4-[(3R)-3-methylpiperidin-1-yl]piperidin-3-yl]methanol?
The canonical SMILES for [(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-4-[(3R)-3-methylpiperidin-1-yl]piperidin-3-yl]methanol is Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCC[C@@H](C)C4)[C@H](CO)C3)cnc12.
What is the InChIKey of [(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-4-[(3R)-3-methylpiperidin-1-yl]piperidin-3-yl]methanol?
The InChIKey is WVLBEFKQXCJGKV-KJNCVPBBSA-N. The full InChI is InChI=1S/C26H34Cl2N6O/c1-16-5-4-9-32(13-16)23-8-10-33(14-19(23)15-35)24-12-29-25-17(2)31-34(26(25)30-24)18(3)21-7-6-20(27)11-22(21)28/h6-7,11-12,16,18-19,23,35H,4-5,8-10,13-15H2,1-3H3/t16-,18-,19+,23?/m1/s1.
What are the key properties of [(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-4-[(3R)-3-methylpiperidin-1-yl]piperidin-3-yl]methanol?
[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-4-[(3R)-3-methylpiperidin-1-yl]piperidin-3-yl]methanol has a molecular weight of 517.51 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-4-[(3R)-3-methylpiperidin-1-yl]piperidin-3-yl]methanol is sourced from PubChem (CID 134335356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).