[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]methylcarbamic acid

C28H28Cl2N8O3 — CID 170430714

About [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]methylcarbamic acid

[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]methylcarbamic acid (PubChem CID 170430714) has the molecular formula C28H28Cl2N8O3 and a molecular weight of 595.49 g/mol. Its IUPAC name is [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]methylcarbamic acid.

Molecular Properties

• Compound Name: [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]methylcarbamic acid
• PubChem CID: 170430714
• Molecular Formula: C28H28Cl2N8O3
• Molecular Weight: 595.49 g/mol
• Exact Mass: 594.17
• IUPAC Name: [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]methylcarbamic acid
• SMILES: O=C(O)NCC1(c2ncccn2)C2CCN(c3cnc4c(-c5cccc(Cl)c5Cl)nn(C5CCCCO5)c4n3)CC21
• InChI: InChI=1S/C28H28Cl2N8O3/c29-19-6-3-5-16(22(19)30)23-24-25(38(36-23)21-7-1-2-12-41-21)35-20(13-33-24)37-11-8-17-18(14-37)28(17,15-34-27(39)40)26-31-9-4-10-32-26/h3-6,9-10,13,17-18,21,34H,1-2,7-8,11-12,14-15H2,(H,39,40)
• InChIKey: JHJHAZXANDCYEQ-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 131.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.49
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [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]methylcarbamic acid?

The IUPAC name of [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]methylcarbamic acid (CID 170430714) is [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]methylcarbamic acid.

What is the SMILES notation for [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]methylcarbamic acid?

The canonical SMILES for [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]methylcarbamic acid is O=C(O)NCC1(c2ncccn2)C2CCN(c3cnc4c(-c5cccc(Cl)c5Cl)nn(C5CCCCO5)c4n3)CC21.

What is the InChIKey of [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]methylcarbamic acid?

The InChIKey is JHJHAZXANDCYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N8O3/c29-19-6-3-5-16(22(19)30)23-24-25(38(36-23)21-7-1-2-12-41-21)35-20(13-33-24)37-11-8-17-18(14-37)28(17,15-34-27(39)40)26-31-9-4-10-32-26/h3-6,9-10,13,17-18,21,34H,1-2,7-8,11-12,14-15H2,(H,39,40).

What are the key properties of [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]methylcarbamic acid?

[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]methylcarbamic acid has a molecular weight of 595.49 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [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]methylcarbamic acid is sourced from PubChem (CID 170430714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).