1-[2-[[[7-[4-(1-ethylpiperidin-4-yl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]-2,2-difluoroethanone

C27H32F2N6O2 — CID 78012385

About 1-[2-[[[7-[4-(1-ethylpiperidin-4-yl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]-2,2-difluoroethanone

1-[2-[[[7-[4-(1-ethylpiperidin-4-yl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]-2,2-difluoroethanone (PubChem CID 78012385) has the molecular formula C27H32F2N6O2 and a molecular weight of 510.59 g/mol. Its IUPAC name is 1-[2-[[[7-[4-(1-ethylpiperidin-4-yl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]-2,2-difluoroethanone.

Molecular Properties

• Compound Name: 1-[2-[[[7-[4-(1-ethylpiperidin-4-yl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]-2,2-difluoroethanone
• PubChem CID: 78012385
• Molecular Formula: C27H32F2N6O2
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.26
• IUPAC Name: 1-[2-[[[7-[4-(1-ethylpiperidin-4-yl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]-2,2-difluoroethanone
• SMILES: CCN1CCC(c2ccc(-c3cc4nccnc4c(NCC4CN(C(=O)C(F)F)CCO4)n3)cc2)CC1
• InChI: InChI=1S/C27H32F2N6O2/c1-2-34-11-7-19(8-12-34)18-3-5-20(6-4-18)22-15-23-24(31-10-9-30-23)26(33-22)32-16-21-17-35(13-14-37-21)27(36)25(28)29/h3-6,9-10,15,19,21,25H,2,7-8,11-14,16-17H2,1H3,(H,32,33)
• InChIKey: NIGFZHSPIWTDSS-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 83.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[[7-[4-(1-ethylpiperidin-4-yl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]-2,2-difluoroethanone?

The IUPAC name of 1-[2-[[[7-[4-(1-ethylpiperidin-4-yl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]-2,2-difluoroethanone (CID 78012385) is 1-[2-[[[7-[4-(1-ethylpiperidin-4-yl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]-2,2-difluoroethanone.

What is the SMILES notation for 1-[2-[[[7-[4-(1-ethylpiperidin-4-yl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]-2,2-difluoroethanone?

The canonical SMILES for 1-[2-[[[7-[4-(1-ethylpiperidin-4-yl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]-2,2-difluoroethanone is CCN1CCC(c2ccc(-c3cc4nccnc4c(NCC4CN(C(=O)C(F)F)CCO4)n3)cc2)CC1.

What is the InChIKey of 1-[2-[[[7-[4-(1-ethylpiperidin-4-yl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]-2,2-difluoroethanone?

The InChIKey is NIGFZHSPIWTDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N6O2/c1-2-34-11-7-19(8-12-34)18-3-5-20(6-4-18)22-15-23-24(31-10-9-30-23)26(33-22)32-16-21-17-35(13-14-37-21)27(36)25(28)29/h3-6,9-10,15,19,21,25H,2,7-8,11-14,16-17H2,1H3,(H,32,33).

What are the key properties of 1-[2-[[[7-[4-(1-ethylpiperidin-4-yl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]-2,2-difluoroethanone?

1-[2-[[[7-[4-(1-ethylpiperidin-4-yl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]-2,2-difluoroethanone has a molecular weight of 510.59 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[[7-[4-(1-ethylpiperidin-4-yl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]-2,2-difluoroethanone is sourced from PubChem (CID 78012385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).