2-[(3R)-3-[1-[3-[(E)-2-cyclopropylethenyl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol

C28H34Cl2N6O — CID 172562509

About 2-[(3R)-3-[1-[3-[(E)-2-cyclopropylethenyl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol

2-[(3R)-3-[1-[3-[(E)-2-cyclopropylethenyl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol (PubChem CID 172562509) has the molecular formula C28H34Cl2N6O and a molecular weight of 541.53 g/mol. Its IUPAC name is 2-[(3R)-3-[1-[3-[(E)-2-cyclopropylethenyl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[(3R)-3-[1-[3-[(E)-2-cyclopropylethenyl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol
• PubChem CID: 172562509
• Molecular Formula: C28H34Cl2N6O
• Molecular Weight: 541.53 g/mol
• Exact Mass: 540.22
• IUPAC Name: 2-[(3R)-3-[1-[3-[(E)-2-cyclopropylethenyl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol
• SMILES: C[C@H](c1ccc(Cl)cc1Cl)n1nc(/C=C/C2CC2)c2ncc(N3CC([C@H]4CCCN(CCO)C4)C3)nc21
• InChI: InChI=1S/C28H34Cl2N6O/c1-18(23-8-7-22(29)13-24(23)30)36-28-27(25(33-36)9-6-19-4-5-19)31-14-26(32-28)35-16-21(17-35)20-3-2-10-34(15-20)11-12-37/h6-9,13-14,18-21,37H,2-5,10-12,15-17H2,1H3/b9-6+/t18-,20+/m1/s1
• InChIKey: QLHHZMFVOWELOY-NVLKRUCJSA-N
• XLogP: 5.31
• TPSA: 70.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.53
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[1-[3-[(E)-2-cyclopropylethenyl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol?

The IUPAC name of 2-[(3R)-3-[1-[3-[(E)-2-cyclopropylethenyl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol (CID 172562509) is 2-[(3R)-3-[1-[3-[(E)-2-cyclopropylethenyl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol.

What is the SMILES notation for 2-[(3R)-3-[1-[3-[(E)-2-cyclopropylethenyl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol?

The canonical SMILES for 2-[(3R)-3-[1-[3-[(E)-2-cyclopropylethenyl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol is C[C@H](c1ccc(Cl)cc1Cl)n1nc(/C=C/C2CC2)c2ncc(N3CC([C@H]4CCCN(CCO)C4)C3)nc21.

What is the InChIKey of 2-[(3R)-3-[1-[3-[(E)-2-cyclopropylethenyl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol?

The InChIKey is QLHHZMFVOWELOY-NVLKRUCJSA-N. The full InChI is InChI=1S/C28H34Cl2N6O/c1-18(23-8-7-22(29)13-24(23)30)36-28-27(25(33-36)9-6-19-4-5-19)31-14-26(32-28)35-16-21(17-35)20-3-2-10-34(15-20)11-12-37/h6-9,13-14,18-21,37H,2-5,10-12,15-17H2,1H3/b9-6+/t18-,20+/m1/s1.

What are the key properties of 2-[(3R)-3-[1-[3-[(E)-2-cyclopropylethenyl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol?

2-[(3R)-3-[1-[3-[(E)-2-cyclopropylethenyl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol has a molecular weight of 541.53 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-3-[1-[3-[(E)-2-cyclopropylethenyl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol is sourced from PubChem (CID 172562509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).