6-[4-[2-[(2-fluoroethylamino)methyl]-6-methyl-5-propan-2-ylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine

C26H30FN7OS — CID 59586175

About 6-[4-[2-[(2-fluoroethylamino)methyl]-6-methyl-5-propan-2-ylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine

6-[4-[2-[(2-fluoroethylamino)methyl]-6-methyl-5-propan-2-ylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine (PubChem CID 59586175) has the molecular formula C26H30FN7OS and a molecular weight of 507.64 g/mol. Its IUPAC name is 6-[4-[2-[(2-fluoroethylamino)methyl]-6-methyl-5-propan-2-ylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine.

Molecular Properties

• Compound Name: 6-[4-[2-[(2-fluoroethylamino)methyl]-6-methyl-5-propan-2-ylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine
• PubChem CID: 59586175
• Molecular Formula: C26H30FN7OS
• Molecular Weight: 507.64 g/mol
• Exact Mass: 507.22
• IUPAC Name: 6-[4-[2-[(2-fluoroethylamino)methyl]-6-methyl-5-propan-2-ylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine
• SMILES: Cc1nc(CNCCF)nc(N2CCOc3ccc(-c4cnc5sc(N)nc5c4)cc3C2)c1C(C)C
• InChI: InChI=1S/C26H30FN7OS/c1-15(2)23-16(3)31-22(13-29-7-6-27)33-24(23)34-8-9-35-21-5-4-17(10-19(21)14-34)18-11-20-25(30-12-18)36-26(28)32-20/h4-5,10-12,15,29H,6-9,13-14H2,1-3H3,(H2,28,32)
• InChIKey: DXQDJDBRIVQETG-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 102.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.64
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[(2-fluoroethylamino)methyl]-6-methyl-5-propan-2-ylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine?

The IUPAC name of 6-[4-[2-[(2-fluoroethylamino)methyl]-6-methyl-5-propan-2-ylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine (CID 59586175) is 6-[4-[2-[(2-fluoroethylamino)methyl]-6-methyl-5-propan-2-ylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine.

What is the SMILES notation for 6-[4-[2-[(2-fluoroethylamino)methyl]-6-methyl-5-propan-2-ylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine?

The canonical SMILES for 6-[4-[2-[(2-fluoroethylamino)methyl]-6-methyl-5-propan-2-ylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine is Cc1nc(CNCCF)nc(N2CCOc3ccc(-c4cnc5sc(N)nc5c4)cc3C2)c1C(C)C.

What is the InChIKey of 6-[4-[2-[(2-fluoroethylamino)methyl]-6-methyl-5-propan-2-ylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine?

The InChIKey is DXQDJDBRIVQETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN7OS/c1-15(2)23-16(3)31-22(13-29-7-6-27)33-24(23)34-8-9-35-21-5-4-17(10-19(21)14-34)18-11-20-25(30-12-18)36-26(28)32-20/h4-5,10-12,15,29H,6-9,13-14H2,1-3H3,(H2,28,32).

What are the key properties of 6-[4-[2-[(2-fluoroethylamino)methyl]-6-methyl-5-propan-2-ylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine?

6-[4-[2-[(2-fluoroethylamino)methyl]-6-methyl-5-propan-2-ylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine has a molecular weight of 507.64 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2-[(2-fluoroethylamino)methyl]-6-methyl-5-propan-2-ylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine is sourced from PubChem (CID 59586175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).