[1-[3-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid

C23H28ClN7O4S — CID 135388994

About [1-[3-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid

[1-[3-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid (PubChem CID 135388994) has the molecular formula C23H28ClN7O4S and a molecular weight of 534.04 g/mol. Its IUPAC name is [1-[3-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[3-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid
• PubChem CID: 135388994
• Molecular Formula: C23H28ClN7O4S
• Molecular Weight: 534.04 g/mol
• Exact Mass: 533.16
• IUPAC Name: [1-[3-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid
• SMILES: COc1nccc(Sc2nn(C3CCCCO3)c3nc(N4CCC(C)(NC(=O)O)CC4)cnc23)c1Cl
• InChI: InChI=1S/C23H28ClN7O4S/c1-23(28-22(32)33)7-10-30(11-8-23)15-13-26-18-19(27-15)31(16-5-3-4-12-35-16)29-21(18)36-14-6-9-25-20(34-2)17(14)24/h6,9,13,16,28H,3-5,7-8,10-12H2,1-2H3,(H,32,33)
• InChIKey: DGBHZCQOHXWDFR-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 127.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.04
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [1-[3-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid?

The IUPAC name of [1-[3-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid (CID 135388994) is [1-[3-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid.

What is the SMILES notation for [1-[3-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid?

The canonical SMILES for [1-[3-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid is COc1nccc(Sc2nn(C3CCCCO3)c3nc(N4CCC(C)(NC(=O)O)CC4)cnc23)c1Cl.

What is the InChIKey of [1-[3-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid?

The InChIKey is DGBHZCQOHXWDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN7O4S/c1-23(28-22(32)33)7-10-30(11-8-23)15-13-26-18-19(27-15)31(16-5-3-4-12-35-16)29-21(18)36-14-6-9-25-20(34-2)17(14)24/h6,9,13,16,28H,3-5,7-8,10-12H2,1-2H3,(H,32,33).

What are the key properties of [1-[3-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid?

[1-[3-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid has a molecular weight of 534.04 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid is sourced from PubChem (CID 135388994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).