6-(2-amino-1,3-benzothiazol-4-yl)-7-fluoro-4-(4-methyl-2-propan-2-yl-3-pyridinyl)-1-(1-prop-2-enoylpiperidin-4-yl)pyrido[2,3-b]pyrazine-2,3-dione

C31H30FN7O3S — CID 167318440

About 6-(2-amino-1,3-benzothiazol-4-yl)-7-fluoro-4-(4-methyl-2-propan-2-yl-3-pyridinyl)-1-(1-prop-2-enoylpiperidin-4-yl)pyrido[2,3-b]pyrazine-2,3-dione

6-(2-amino-1,3-benzothiazol-4-yl)-7-fluoro-4-(4-methyl-2-propan-2-yl-3-pyridinyl)-1-(1-prop-2-enoylpiperidin-4-yl)pyrido[2,3-b]pyrazine-2,3-dione (PubChem CID 167318440) has the molecular formula C31H30FN7O3S and a molecular weight of 599.69 g/mol. Its IUPAC name is 6-(2-amino-1,3-benzothiazol-4-yl)-7-fluoro-4-(4-methyl-2-propan-2-yl-3-pyridinyl)-1-(1-prop-2-enoylpiperidin-4-yl)pyrido[2,3-b]pyrazine-2,3-dione.

Molecular Properties

• Compound Name: 6-(2-amino-1,3-benzothiazol-4-yl)-7-fluoro-4-(4-methyl-2-propan-2-yl-3-pyridinyl)-1-(1-prop-2-enoylpiperidin-4-yl)pyrido[2,3-b]pyrazine-2,3-dione
• PubChem CID: 167318440
• Molecular Formula: C31H30FN7O3S
• Molecular Weight: 599.69 g/mol
• Exact Mass: 599.21
• IUPAC Name: 6-(2-amino-1,3-benzothiazol-4-yl)-7-fluoro-4-(4-methyl-2-propan-2-yl-3-pyridinyl)-1-(1-prop-2-enoylpiperidin-4-yl)pyrido[2,3-b]pyrazine-2,3-dione
• SMILES: C=CC(=O)N1CCC(n2c(=O)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4cccc5sc(N)nc45)c(F)cc32)CC1
• InChI: InChI=1S/C31H30FN7O3S/c1-5-23(40)37-13-10-18(11-14-37)38-21-15-20(32)25(19-7-6-8-22-26(19)36-31(33)43-22)35-28(21)39(30(42)29(38)41)27-17(4)9-12-34-24(27)16(2)3/h5-9,12,15-16,18H,1,10-11,13-14H2,2-4H3,(H2,33,36)
• InChIKey: GVPBDBZCXMYGPQ-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 129.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.69
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2-amino-1,3-benzothiazol-4-yl)-7-fluoro-4-(4-methyl-2-propan-2-yl-3-pyridinyl)-1-(1-prop-2-enoylpiperidin-4-yl)pyrido[2,3-b]pyrazine-2,3-dione?

The IUPAC name of 6-(2-amino-1,3-benzothiazol-4-yl)-7-fluoro-4-(4-methyl-2-propan-2-yl-3-pyridinyl)-1-(1-prop-2-enoylpiperidin-4-yl)pyrido[2,3-b]pyrazine-2,3-dione (CID 167318440) is 6-(2-amino-1,3-benzothiazol-4-yl)-7-fluoro-4-(4-methyl-2-propan-2-yl-3-pyridinyl)-1-(1-prop-2-enoylpiperidin-4-yl)pyrido[2,3-b]pyrazine-2,3-dione.

What is the SMILES notation for 6-(2-amino-1,3-benzothiazol-4-yl)-7-fluoro-4-(4-methyl-2-propan-2-yl-3-pyridinyl)-1-(1-prop-2-enoylpiperidin-4-yl)pyrido[2,3-b]pyrazine-2,3-dione?

The canonical SMILES for 6-(2-amino-1,3-benzothiazol-4-yl)-7-fluoro-4-(4-methyl-2-propan-2-yl-3-pyridinyl)-1-(1-prop-2-enoylpiperidin-4-yl)pyrido[2,3-b]pyrazine-2,3-dione is C=CC(=O)N1CCC(n2c(=O)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4cccc5sc(N)nc45)c(F)cc32)CC1.

What is the InChIKey of 6-(2-amino-1,3-benzothiazol-4-yl)-7-fluoro-4-(4-methyl-2-propan-2-yl-3-pyridinyl)-1-(1-prop-2-enoylpiperidin-4-yl)pyrido[2,3-b]pyrazine-2,3-dione?

The InChIKey is GVPBDBZCXMYGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN7O3S/c1-5-23(40)37-13-10-18(11-14-37)38-21-15-20(32)25(19-7-6-8-22-26(19)36-31(33)43-22)35-28(21)39(30(42)29(38)41)27-17(4)9-12-34-24(27)16(2)3/h5-9,12,15-16,18H,1,10-11,13-14H2,2-4H3,(H2,33,36).

What are the key properties of 6-(2-amino-1,3-benzothiazol-4-yl)-7-fluoro-4-(4-methyl-2-propan-2-yl-3-pyridinyl)-1-(1-prop-2-enoylpiperidin-4-yl)pyrido[2,3-b]pyrazine-2,3-dione?

6-(2-amino-1,3-benzothiazol-4-yl)-7-fluoro-4-(4-methyl-2-propan-2-yl-3-pyridinyl)-1-(1-prop-2-enoylpiperidin-4-yl)pyrido[2,3-b]pyrazine-2,3-dione has a molecular weight of 599.69 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-amino-1,3-benzothiazol-4-yl)-7-fluoro-4-(4-methyl-2-propan-2-yl-3-pyridinyl)-1-(1-prop-2-enoylpiperidin-4-yl)pyrido[2,3-b]pyrazine-2,3-dione is sourced from PubChem (CID 167318440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).