(4S,6R)-2-amino-4-[2-fluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carbonitrile

C23H20FN7OS — CID 126488594

About (4S,6R)-2-amino-4-[2-fluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carbonitrile

(4S,6R)-2-amino-4-[2-fluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carbonitrile (PubChem CID 126488594) has the molecular formula C23H20FN7OS and a molecular weight of 461.53 g/mol. Its IUPAC name is (4S,6R)-2-amino-4-[2-fluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carbonitrile.

Molecular Properties

• Compound Name: (4S,6R)-2-amino-4-[2-fluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carbonitrile
• PubChem CID: 126488594
• Molecular Formula: C23H20FN7OS
• Molecular Weight: 461.53 g/mol
• Exact Mass: 461.14
• IUPAC Name: (4S,6R)-2-amino-4-[2-fluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carbonitrile
• SMILES: C#CCOc1cnc2c(Nc3ccc(F)c([C@]4(C)C[C@](C)(C#N)SC(N)=N4)c3)ncnc2c1
• InChI: InChI=1S/C23H20FN7OS/c1-4-7-32-15-9-18-19(27-10-15)20(29-13-28-18)30-14-5-6-17(24)16(8-14)23(3)11-22(2,12-25)33-21(26)31-23/h1,5-6,8-10,13H,7,11H2,2-3H3,(H2,26,31)(H,28,29,30)/t22-,23+/m1/s1
• InChIKey: GEZHWWQLMCFKIL-PKTZIBPZSA-N
• XLogP: 3.87
• TPSA: 122.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.53
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
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-[2-fluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carbonitrile?

The IUPAC name of (4S,6R)-2-amino-4-[2-fluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carbonitrile (CID 126488594) is (4S,6R)-2-amino-4-[2-fluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carbonitrile.

What is the SMILES notation for (4S,6R)-2-amino-4-[2-fluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carbonitrile?

The canonical SMILES for (4S,6R)-2-amino-4-[2-fluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carbonitrile is C#CCOc1cnc2c(Nc3ccc(F)c([C@]4(C)C[C@](C)(C#N)SC(N)=N4)c3)ncnc2c1.

What is the InChIKey of (4S,6R)-2-amino-4-[2-fluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carbonitrile?

The InChIKey is GEZHWWQLMCFKIL-PKTZIBPZSA-N. The full InChI is InChI=1S/C23H20FN7OS/c1-4-7-32-15-9-18-19(27-10-15)20(29-13-28-18)30-14-5-6-17(24)16(8-14)23(3)11-22(2,12-25)33-21(26)31-23/h1,5-6,8-10,13H,7,11H2,2-3H3,(H2,26,31)(H,28,29,30)/t22-,23+/m1/s1.

What are the key properties of (4S,6R)-2-amino-4-[2-fluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carbonitrile?

(4S,6R)-2-amino-4-[2-fluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carbonitrile has a molecular weight of 461.53 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,6R)-2-amino-4-[2-fluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carbonitrile is sourced from PubChem (CID 126488594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).