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

C24H29N7OS — CID 123648833

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

6-[4-[6-methyl-2-(methylamino)-5-propan-2-yl-2,5-dihydropyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine (PubChem CID 123648833) has the molecular formula C24H29N7OS and a molecular weight of 463.61 g/mol. Its IUPAC name is 6-[4-[6-methyl-2-(methylamino)-5-propan-2-yl-2,5-dihydropyrimidin-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-[6-methyl-2-(methylamino)-5-propan-2-yl-2,5-dihydropyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine
• PubChem CID: 123648833
• Molecular Formula: C24H29N7OS
• Molecular Weight: 463.61 g/mol
• Exact Mass: 463.22
• IUPAC Name: 6-[4-[6-methyl-2-(methylamino)-5-propan-2-yl-2,5-dihydropyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine
• SMILES: CNC1N=C(C)C(C(C)C)C(N2CCOc3ccc(-c4cnc5sc(N)nc5c4)cc3C2)=N1
• InChI: InChI=1S/C24H29N7OS/c1-13(2)20-14(3)28-24(26-4)30-21(20)31-7-8-32-19-6-5-15(9-17(19)12-31)16-10-18-22(27-11-16)33-23(25)29-18/h5-6,9-11,13,20,24,26H,7-8,12H2,1-4H3,(H2,25,29)
• InChIKey: XLFGKRRBAPHYEI-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 101.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.61
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[4-[6-methyl-2-(methylamino)-5-propan-2-yl-2,5-dihydropyrimidin-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-[6-methyl-2-(methylamino)-5-propan-2-yl-2,5-dihydropyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine (CID 123648833) is 6-[4-[6-methyl-2-(methylamino)-5-propan-2-yl-2,5-dihydropyrimidin-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-[6-methyl-2-(methylamino)-5-propan-2-yl-2,5-dihydropyrimidin-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-[6-methyl-2-(methylamino)-5-propan-2-yl-2,5-dihydropyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine is CNC1N=C(C)C(C(C)C)C(N2CCOc3ccc(-c4cnc5sc(N)nc5c4)cc3C2)=N1.

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

The InChIKey is XLFGKRRBAPHYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7OS/c1-13(2)20-14(3)28-24(26-4)30-21(20)31-7-8-32-19-6-5-15(9-17(19)12-31)16-10-18-22(27-11-16)33-23(25)29-18/h5-6,9-11,13,20,24,26H,7-8,12H2,1-4H3,(H2,25,29).

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

6-[4-[6-methyl-2-(methylamino)-5-propan-2-yl-2,5-dihydropyrimidin-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 463.61 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[6-methyl-2-(methylamino)-5-propan-2-yl-2,5-dihydropyrimidin-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 123648833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).