N-hydroxy-3-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-methylamino]phenyl]prop-2-enamide

C27H25N7O3S — CID 136647436

About N-hydroxy-3-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-methylamino]phenyl]prop-2-enamide

N-hydroxy-3-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-methylamino]phenyl]prop-2-enamide (PubChem CID 136647436) has the molecular formula C27H25N7O3S and a molecular weight of 527.61 g/mol. Its IUPAC name is N-hydroxy-3-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-methylamino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-hydroxy-3-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-methylamino]phenyl]prop-2-enamide
• PubChem CID: 136647436
• Molecular Formula: C27H25N7O3S
• Molecular Weight: 527.61 g/mol
• Exact Mass: 527.17
• IUPAC Name: N-hydroxy-3-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-methylamino]phenyl]prop-2-enamide
• SMILES: CN(c1ccc(C=CC(=O)NO)cc1)c1cc2nc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2s1
• InChI: InChI=1S/C27H25N7O3S/c1-33(18-8-5-17(6-9-18)7-10-23(35)32-36)24-15-22-25(38-24)27(34-11-13-37-14-12-34)30-26(29-22)19-3-2-4-21-20(19)16-28-31-21/h2-10,15-16,36H,11-14H2,1H3,(H,28,31)(H,32,35)
• InChIKey: GQMFGSIFHBBSLF-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 119.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.61
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-3-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-methylamino]phenyl]prop-2-enamide?

The IUPAC name of N-hydroxy-3-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-methylamino]phenyl]prop-2-enamide (CID 136647436) is N-hydroxy-3-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-methylamino]phenyl]prop-2-enamide.

What is the SMILES notation for N-hydroxy-3-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-methylamino]phenyl]prop-2-enamide?

The canonical SMILES for N-hydroxy-3-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-methylamino]phenyl]prop-2-enamide is CN(c1ccc(C=CC(=O)NO)cc1)c1cc2nc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2s1.

What is the InChIKey of N-hydroxy-3-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-methylamino]phenyl]prop-2-enamide?

The InChIKey is GQMFGSIFHBBSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O3S/c1-33(18-8-5-17(6-9-18)7-10-23(35)32-36)24-15-22-25(38-24)27(34-11-13-37-14-12-34)30-26(29-22)19-3-2-4-21-20(19)16-28-31-21/h2-10,15-16,36H,11-14H2,1H3,(H,28,31)(H,32,35).

What are the key properties of N-hydroxy-3-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-methylamino]phenyl]prop-2-enamide?

N-hydroxy-3-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-methylamino]phenyl]prop-2-enamide has a molecular weight of 527.61 g/mol, XLogP of 4.36, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-3-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-methylamino]phenyl]prop-2-enamide is sourced from PubChem (CID 136647436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).