(6S)-N-benzyl-6-[(2,6-difluoro-4-hydroxyphenyl)methyl]-8-[[6-[3-(2,4-dimethylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6-dihydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C39H45F2N9O4 — CID 149083917

About (6S)-N-benzyl-6-[(2,6-difluoro-4-hydroxyphenyl)methyl]-8-[[6-[3-(2,4-dimethylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6-dihydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

(6S)-N-benzyl-6-[(2,6-difluoro-4-hydroxyphenyl)methyl]-8-[[6-[3-(2,4-dimethylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6-dihydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 149083917) has the molecular formula C39H45F2N9O4 and a molecular weight of 741.84 g/mol. Its IUPAC name is (6S)-N-benzyl-6-[(2,6-difluoro-4-hydroxyphenyl)methyl]-8-[[6-[3-(2,4-dimethylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6-dihydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

• Compound Name: (6S)-N-benzyl-6-[(2,6-difluoro-4-hydroxyphenyl)methyl]-8-[[6-[3-(2,4-dimethylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6-dihydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• PubChem CID: 149083917
• Molecular Formula: C39H45F2N9O4
• Molecular Weight: 741.84 g/mol
• Exact Mass: 741.36
• IUPAC Name: (6S)-N-benzyl-6-[(2,6-difluoro-4-hydroxyphenyl)methyl]-8-[[6-[3-(2,4-dimethylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6-dihydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• SMILES: C=CCN1CC(=O)N2C(=CN(Cc3cccc(N4CC(N5CCN(C)CC5C)C4)n3)C(=O)[C@@H]2Cc2c(F)cc(O)cc2F)N1C(=O)NCc1ccccc1
• InChI: InChI=1S/C39H45F2N9O4/c1-4-13-47-25-37(52)49-34(18-31-32(40)16-30(51)17-33(31)41)38(53)46(24-36(49)50(47)39(54)42-19-27-9-6-5-7-10-27)21-28-11-8-12-35(43-28)45-22-29(23-45)48-15-14-44(3)20-26(48)2/h4-12,16-17,24,26,29,34,51H,1,13-15,18-23,25H2,2-3H3,(H,42,54)/t26?,34-/m0/s1
• InChIKey: QQWGBDXEOSZSGU-BFZOCEIISA-N
• XLogP: 3.10
• TPSA: 119.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	741.84
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-N-benzyl-6-[(2,6-difluoro-4-hydroxyphenyl)methyl]-8-[[6-[3-(2,4-dimethylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6-dihydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The IUPAC name of (6S)-N-benzyl-6-[(2,6-difluoro-4-hydroxyphenyl)methyl]-8-[[6-[3-(2,4-dimethylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6-dihydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 149083917) is (6S)-N-benzyl-6-[(2,6-difluoro-4-hydroxyphenyl)methyl]-8-[[6-[3-(2,4-dimethylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6-dihydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

What is the SMILES notation for (6S)-N-benzyl-6-[(2,6-difluoro-4-hydroxyphenyl)methyl]-8-[[6-[3-(2,4-dimethylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6-dihydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The canonical SMILES for (6S)-N-benzyl-6-[(2,6-difluoro-4-hydroxyphenyl)methyl]-8-[[6-[3-(2,4-dimethylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6-dihydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is C=CCN1CC(=O)N2C(=CN(Cc3cccc(N4CC(N5CCN(C)CC5C)C4)n3)C(=O)[C@@H]2Cc2c(F)cc(O)cc2F)N1C(=O)NCc1ccccc1.

What is the InChIKey of (6S)-N-benzyl-6-[(2,6-difluoro-4-hydroxyphenyl)methyl]-8-[[6-[3-(2,4-dimethylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6-dihydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The InChIKey is QQWGBDXEOSZSGU-BFZOCEIISA-N. The full InChI is InChI=1S/C39H45F2N9O4/c1-4-13-47-25-37(52)49-34(18-31-32(40)16-30(51)17-33(31)41)38(53)46(24-36(49)50(47)39(54)42-19-27-9-6-5-7-10-27)21-28-11-8-12-35(43-28)45-22-29(23-45)48-15-14-44(3)20-26(48)2/h4-12,16-17,24,26,29,34,51H,1,13-15,18-23,25H2,2-3H3,(H,42,54)/t26?,34-/m0/s1.

What are the key properties of (6S)-N-benzyl-6-[(2,6-difluoro-4-hydroxyphenyl)methyl]-8-[[6-[3-(2,4-dimethylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6-dihydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

(6S)-N-benzyl-6-[(2,6-difluoro-4-hydroxyphenyl)methyl]-8-[[6-[3-(2,4-dimethylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6-dihydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 741.84 g/mol, XLogP of 3.10, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-N-benzyl-6-[(2,6-difluoro-4-hydroxyphenyl)methyl]-8-[[6-[3-(2,4-dimethylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6-dihydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 149083917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).