(4S,6R)-2-amino-4-(fluoromethyl)-4-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-N,6-dimethyl-5H-1,3-thiazine-6-carboxamide

C24H23F2N7O2S — CID 145015661

About (4S,6R)-2-amino-4-(fluoromethyl)-4-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-N,6-dimethyl-5H-1,3-thiazine-6-carboxamide

(4S,6R)-2-amino-4-(fluoromethyl)-4-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-N,6-dimethyl-5H-1,3-thiazine-6-carboxamide (PubChem CID 145015661) has the molecular formula C24H23F2N7O2S and a molecular weight of 511.56 g/mol. Its IUPAC name is (4S,6R)-2-amino-4-(fluoromethyl)-4-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-N,6-dimethyl-5H-1,3-thiazine-6-carboxamide.

Molecular Properties

• Compound Name: (4S,6R)-2-amino-4-(fluoromethyl)-4-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-N,6-dimethyl-5H-1,3-thiazine-6-carboxamide
• PubChem CID: 145015661
• Molecular Formula: C24H23F2N7O2S
• Molecular Weight: 511.56 g/mol
• Exact Mass: 511.16
• IUPAC Name: (4S,6R)-2-amino-4-(fluoromethyl)-4-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-N,6-dimethyl-5H-1,3-thiazine-6-carboxamide
• SMILES: C#CCOc1cnc2c(Nc3ccc(F)c([C@]4(CF)C[C@](C)(C(=O)NC)SC(N)=N4)c3)nccc2n1
• InChI: InChI=1S/C24H23F2N7O2S/c1-4-9-35-18-11-30-19-17(32-18)7-8-29-20(19)31-14-5-6-16(26)15(10-14)24(13-25)12-23(2,21(34)28-3)36-22(27)33-24/h1,5-8,10-11H,9,12-13H2,2-3H3,(H2,27,33)(H,28,34)(H,29,31)/t23-,24-/m1/s1
• InChIKey: JXUNVIDMXDWSQC-DNQXCXABSA-N
• XLogP: 3.04
• TPSA: 127.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.56
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,6R)-2-amino-4-(fluoromethyl)-4-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-N,6-dimethyl-5H-1,3-thiazine-6-carboxamide?

The IUPAC name of (4S,6R)-2-amino-4-(fluoromethyl)-4-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-N,6-dimethyl-5H-1,3-thiazine-6-carboxamide (CID 145015661) is (4S,6R)-2-amino-4-(fluoromethyl)-4-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-N,6-dimethyl-5H-1,3-thiazine-6-carboxamide.

What is the SMILES notation for (4S,6R)-2-amino-4-(fluoromethyl)-4-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-N,6-dimethyl-5H-1,3-thiazine-6-carboxamide?

The canonical SMILES for (4S,6R)-2-amino-4-(fluoromethyl)-4-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-N,6-dimethyl-5H-1,3-thiazine-6-carboxamide is C#CCOc1cnc2c(Nc3ccc(F)c([C@]4(CF)C[C@](C)(C(=O)NC)SC(N)=N4)c3)nccc2n1.

What is the InChIKey of (4S,6R)-2-amino-4-(fluoromethyl)-4-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-N,6-dimethyl-5H-1,3-thiazine-6-carboxamide?

The InChIKey is JXUNVIDMXDWSQC-DNQXCXABSA-N. The full InChI is InChI=1S/C24H23F2N7O2S/c1-4-9-35-18-11-30-19-17(32-18)7-8-29-20(19)31-14-5-6-16(26)15(10-14)24(13-25)12-23(2,21(34)28-3)36-22(27)33-24/h1,5-8,10-11H,9,12-13H2,2-3H3,(H2,27,33)(H,28,34)(H,29,31)/t23-,24-/m1/s1.

What are the key properties of (4S,6R)-2-amino-4-(fluoromethyl)-4-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-N,6-dimethyl-5H-1,3-thiazine-6-carboxamide?

(4S,6R)-2-amino-4-(fluoromethyl)-4-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-N,6-dimethyl-5H-1,3-thiazine-6-carboxamide has a molecular weight of 511.56 g/mol, XLogP of 3.04, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,6R)-2-amino-4-(fluoromethyl)-4-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-N,6-dimethyl-5H-1,3-thiazine-6-carboxamide is sourced from PubChem (CID 145015661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).