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

C24H25ClF2N6O3 — CID 71113818

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

1-[(2R)-2-[[[7-(3-chloro-4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]-2,2-difluoroethanone (PubChem CID 71113818) has the molecular formula C24H25ClF2N6O3 and a molecular weight of 518.95 g/mol. Its IUPAC name is 1-[(2R)-2-[[[7-(3-chloro-4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]-2,2-difluoroethanone.

Molecular Properties

• Compound Name: 1-[(2R)-2-[[[7-(3-chloro-4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]-2,2-difluoroethanone
• PubChem CID: 71113818
• Molecular Formula: C24H25ClF2N6O3
• Molecular Weight: 518.95 g/mol
• Exact Mass: 518.16
• IUPAC Name: 1-[(2R)-2-[[[7-(3-chloro-4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]-2,2-difluoroethanone
• SMILES: O=C(C(F)F)N1CCO[C@H](CNc2nc(-c3ccc(N4CCOCC4)c(Cl)c3)cc3nccnc23)C1
• InChI: InChI=1S/C24H25ClF2N6O3/c25-17-11-15(1-2-20(17)32-5-8-35-9-6-32)18-12-19-21(29-4-3-28-19)23(31-18)30-13-16-14-33(7-10-36-16)24(34)22(26)27/h1-4,11-12,16,22H,5-10,13-14H2,(H,30,31)/t16-/m1/s1
• InChIKey: GNGQCPKULDPTLF-MRXNPFEDSA-N
• XLogP: 3.09
• TPSA: 92.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.95
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[(2R)-2-[[[7-(3-chloro-4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]-2,2-difluoroethanone (CID 71113818) is 1-[(2R)-2-[[[7-(3-chloro-4-morpholin-4-ylphenyl)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-(3-chloro-4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]-2,2-difluoroethanone?

The canonical SMILES for 1-[(2R)-2-[[[7-(3-chloro-4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]-2,2-difluoroethanone is O=C(C(F)F)N1CCO[C@H](CNc2nc(-c3ccc(N4CCOCC4)c(Cl)c3)cc3nccnc23)C1.

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

The InChIKey is GNGQCPKULDPTLF-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H25ClF2N6O3/c25-17-11-15(1-2-20(17)32-5-8-35-9-6-32)18-12-19-21(29-4-3-28-19)23(31-18)30-13-16-14-33(7-10-36-16)24(34)22(26)27/h1-4,11-12,16,22H,5-10,13-14H2,(H,30,31)/t16-/m1/s1.

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

1-[(2R)-2-[[[7-(3-chloro-4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]-2,2-difluoroethanone has a molecular weight of 518.95 g/mol, XLogP of 3.09, 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-(3-chloro-4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]-2,2-difluoroethanone is sourced from PubChem (CID 71113818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).