benzyl N-[[3-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-pyrimidin-2-yl-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate;benzyl-[[3-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-pyrimidin-2-yl-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamic acid

C70H68Cl4N16O6 — CID 175754872

About benzyl N-[[3-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-pyrimidin-2-yl-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate;benzyl-[[3-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-pyrimidin-2-yl-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamic acid

benzyl N-[[3-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-pyrimidin-2-yl-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate;benzyl-[[3-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-pyrimidin-2-yl-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamic acid (PubChem CID 175754872) has the molecular formula C70H68Cl4N16O6 and a molecular weight of 1371.23 g/mol. Its IUPAC name is benzyl N-[[3-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-pyrimidin-2-yl-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate;benzyl-[[3-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-pyrimidin-2-yl-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamic acid.

Molecular Properties

• Compound Name: benzyl N-[[3-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-pyrimidin-2-yl-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate;benzyl-[[3-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-pyrimidin-2-yl-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamic acid
• PubChem CID: 175754872
• Molecular Formula: C70H68Cl4N16O6
• Molecular Weight: 1371.23 g/mol
• Exact Mass: 1368.43
• IUPAC Name: benzyl N-[[3-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-pyrimidin-2-yl-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate;benzyl-[[3-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-pyrimidin-2-yl-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamic acid
• SMILES: O=C(NCC1(c2ncccn2)C2CCN(c3cnc4c(-c5cccc(Cl)c5Cl)nn(C5CCCCO5)c4n3)CC21)OCc1ccccc1.O=C(O)N(Cc1ccccc1)CC1(c2ncccn2)C2CCN(c3cnc4c(-c5cccc(Cl)c5Cl)nn(C5CCCCO5)c4n3)CC21
• InChI: InChI=1S/2C35H34Cl2N8O3/c36-26-11-6-10-23(29(26)37)30-31-32(45(43-30)28-12-4-5-17-47-28)42-27(18-40-31)44-16-13-24-25(19-44)35(24,33-38-14-7-15-39-33)21-41-34(46)48-20-22-8-2-1-3-9-22;36-26-11-6-10-23(29(26)37)30-31-32(45(42-30)28-12-4-5-17-48-28)41-27(18-40-31)43-16-13-24-25(20-43)35(24,33-38-14-7-15-39-33)21-44(34(46)47)19-22-8-2-1-3-9-22/h1-3,6-11,14-15,18,24-25,28H,4-5,12-13,16-17,19-21H2,(H,41,46);1-3,6-11,14-15,18,24-25,28H,4-5,12-13,16-17,19-21H2,(H,46,47)
• InChIKey: SVKNAZMWDGHNFQ-UHFFFAOYSA-N
• XLogP: 13.47
• TPSA: 242.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1371.23
LogP ≤ 5	13.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[3-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-pyrimidin-2-yl-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate;benzyl-[[3-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-pyrimidin-2-yl-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamic acid?

The IUPAC name of benzyl N-[[3-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-pyrimidin-2-yl-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate;benzyl-[[3-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-pyrimidin-2-yl-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamic acid (CID 175754872) is benzyl N-[[3-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-pyrimidin-2-yl-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate;benzyl-[[3-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-pyrimidin-2-yl-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamic acid.

What is the SMILES notation for benzyl N-[[3-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-pyrimidin-2-yl-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate;benzyl-[[3-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-pyrimidin-2-yl-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamic acid?

The canonical SMILES for benzyl N-[[3-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-pyrimidin-2-yl-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate;benzyl-[[3-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-pyrimidin-2-yl-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamic acid is O=C(NCC1(c2ncccn2)C2CCN(c3cnc4c(-c5cccc(Cl)c5Cl)nn(C5CCCCO5)c4n3)CC21)OCc1ccccc1.O=C(O)N(Cc1ccccc1)CC1(c2ncccn2)C2CCN(c3cnc4c(-c5cccc(Cl)c5Cl)nn(C5CCCCO5)c4n3)CC21.

What is the InChIKey of benzyl N-[[3-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-pyrimidin-2-yl-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate;benzyl-[[3-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-pyrimidin-2-yl-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamic acid?

The InChIKey is SVKNAZMWDGHNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C35H34Cl2N8O3/c36-26-11-6-10-23(29(26)37)30-31-32(45(43-30)28-12-4-5-17-47-28)42-27(18-40-31)44-16-13-24-25(19-44)35(24,33-38-14-7-15-39-33)21-41-34(46)48-20-22-8-2-1-3-9-22;36-26-11-6-10-23(29(26)37)30-31-32(45(42-30)28-12-4-5-17-48-28)41-27(18-40-31)43-16-13-24-25(20-43)35(24,33-38-14-7-15-39-33)21-44(34(46)47)19-22-8-2-1-3-9-22/h1-3,6-11,14-15,18,24-25,28H,4-5,12-13,16-17,19-21H2,(H,41,46);1-3,6-11,14-15,18,24-25,28H,4-5,12-13,16-17,19-21H2,(H,46,47).

What are the key properties of benzyl N-[[3-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-pyrimidin-2-yl-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate;benzyl-[[3-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-pyrimidin-2-yl-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamic acid?

benzyl N-[[3-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-pyrimidin-2-yl-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate;benzyl-[[3-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-pyrimidin-2-yl-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamic acid has a molecular weight of 1371.23 g/mol, XLogP of 13.47, 16 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[[3-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-pyrimidin-2-yl-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate;benzyl-[[3-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-pyrimidin-2-yl-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamic acid is sourced from PubChem (CID 175754872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).