3-ethyl-8-[1-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]pyrazol-4-yl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine

C31H47N9O — CID 169303983

About 3-ethyl-8-[1-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]pyrazol-4-yl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine

3-ethyl-8-[1-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]pyrazol-4-yl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine (PubChem CID 169303983) has the molecular formula C31H47N9O and a molecular weight of 561.78 g/mol. Its IUPAC name is 3-ethyl-8-[1-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]pyrazol-4-yl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine.

Molecular Properties

• Compound Name: 3-ethyl-8-[1-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]pyrazol-4-yl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine
• PubChem CID: 169303983
• Molecular Formula: C31H47N9O
• Molecular Weight: 561.78 g/mol
• Exact Mass: 561.39
• IUPAC Name: 3-ethyl-8-[1-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]pyrazol-4-yl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine
• SMILES: CCc1nc2c(N)ncc(-c3cnn(C4CCN(C5CCN(CC(C)C)CC5)CC4)c3)c2nc1NC1CCOCC1
• InChI: InChI=1S/C31H47N9O/c1-4-27-31(35-23-9-15-41-16-10-23)37-28-26(18-33-30(32)29(28)36-27)22-17-34-40(20-22)25-7-13-39(14-8-25)24-5-11-38(12-6-24)19-21(2)3/h17-18,20-21,23-25H,4-16,19H2,1-3H3,(H2,32,33)(H,35,37)
• InChIKey: YMBLOAJWLISLHJ-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 110.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.78
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-8-[1-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]pyrazol-4-yl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine?

The IUPAC name of 3-ethyl-8-[1-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]pyrazol-4-yl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine (CID 169303983) is 3-ethyl-8-[1-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]pyrazol-4-yl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine.

What is the SMILES notation for 3-ethyl-8-[1-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]pyrazol-4-yl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine?

The canonical SMILES for 3-ethyl-8-[1-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]pyrazol-4-yl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine is CCc1nc2c(N)ncc(-c3cnn(C4CCN(C5CCN(CC(C)C)CC5)CC4)c3)c2nc1NC1CCOCC1.

What is the InChIKey of 3-ethyl-8-[1-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]pyrazol-4-yl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine?

The InChIKey is YMBLOAJWLISLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N9O/c1-4-27-31(35-23-9-15-41-16-10-23)37-28-26(18-33-30(32)29(28)36-27)22-17-34-40(20-22)25-7-13-39(14-8-25)24-5-11-38(12-6-24)19-21(2)3/h17-18,20-21,23-25H,4-16,19H2,1-3H3,(H2,32,33)(H,35,37).

What are the key properties of 3-ethyl-8-[1-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]pyrazol-4-yl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine?

3-ethyl-8-[1-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]pyrazol-4-yl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine has a molecular weight of 561.78 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-8-[1-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]pyrazol-4-yl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine is sourced from PubChem (CID 169303983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).