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

C26H29F2N7O3 — CID 90126648

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

1-[(2R)-2-[[[7-[4-(4-acetylpiperazin-1-yl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]-2,2-difluoroethanone (PubChem CID 90126648) has the molecular formula C26H29F2N7O3 and a molecular weight of 525.56 g/mol. Its IUPAC name is 1-[(2R)-2-[[[7-[4-(4-acetylpiperazin-1-yl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]-2,2-difluoroethanone.

Molecular Properties

• Compound Name: 1-[(2R)-2-[[[7-[4-(4-acetylpiperazin-1-yl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]-2,2-difluoroethanone
• PubChem CID: 90126648
• Molecular Formula: C26H29F2N7O3
• Molecular Weight: 525.56 g/mol
• Exact Mass: 525.23
• IUPAC Name: 1-[(2R)-2-[[[7-[4-(4-acetylpiperazin-1-yl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]-2,2-difluoroethanone
• SMILES: CC(=O)N1CCN(c2ccc(-c3cc4nccnc4c(NC[C@@H]4CN(C(=O)C(F)F)CCO4)n3)cc2)CC1
• InChI: InChI=1S/C26H29F2N7O3/c1-17(36)33-8-10-34(11-9-33)19-4-2-18(3-5-19)21-14-22-23(30-7-6-29-22)25(32-21)31-15-20-16-35(12-13-38-20)26(37)24(27)28/h2-7,14,20,24H,8-13,15-16H2,1H3,(H,31,32)/t20-/m1/s1
• InChIKey: MOWWECYYCSYGMK-HXUWFJFHSA-N
• XLogP: 2.26
• TPSA: 103.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.56
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[(2R)-2-[[[7-[4-(4-acetylpiperazin-1-yl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]-2,2-difluoroethanone (CID 90126648) is 1-[(2R)-2-[[[7-[4-(4-acetylpiperazin-1-yl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]-2,2-difluoroethanone.

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

The canonical SMILES for 1-[(2R)-2-[[[7-[4-(4-acetylpiperazin-1-yl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]-2,2-difluoroethanone is CC(=O)N1CCN(c2ccc(-c3cc4nccnc4c(NC[C@@H]4CN(C(=O)C(F)F)CCO4)n3)cc2)CC1.

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

The InChIKey is MOWWECYYCSYGMK-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H29F2N7O3/c1-17(36)33-8-10-34(11-9-33)19-4-2-18(3-5-19)21-14-22-23(30-7-6-29-22)25(32-21)31-15-20-16-35(12-13-38-20)26(37)24(27)28/h2-7,14,20,24H,8-13,15-16H2,1H3,(H,31,32)/t20-/m1/s1.

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

1-[(2R)-2-[[[7-[4-(4-acetylpiperazin-1-yl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]-2,2-difluoroethanone has a molecular weight of 525.56 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-[[[7-[4-(4-acetylpiperazin-1-yl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]-2,2-difluoroethanone is sourced from PubChem (CID 90126648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).