(E)-N-hydroxy-3-(methylideneamino)-2-[(Z)-[methyl-[[9-methyl-2-(2-methylpyrimidin-5-yl)-6-morpholin-4-ylpurin-8-yl]methyl]amino]methyliminomethyl]prop-2-enamide

C23H29N11O3 — CID 145172477

About (E)-N-hydroxy-3-(methylideneamino)-2-[(Z)-[methyl-[[9-methyl-2-(2-methylpyrimidin-5-yl)-6-morpholin-4-ylpurin-8-yl]methyl]amino]methyliminomethyl]prop-2-enamide

(E)-N-hydroxy-3-(methylideneamino)-2-[(Z)-[methyl-[[9-methyl-2-(2-methylpyrimidin-5-yl)-6-morpholin-4-ylpurin-8-yl]methyl]amino]methyliminomethyl]prop-2-enamide (PubChem CID 145172477) has the molecular formula C23H29N11O3 and a molecular weight of 507.56 g/mol. Its IUPAC name is (E)-N-hydroxy-3-(methylideneamino)-2-[(Z)-[methyl-[[9-methyl-2-(2-methylpyrimidin-5-yl)-6-morpholin-4-ylpurin-8-yl]methyl]amino]methyliminomethyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-hydroxy-3-(methylideneamino)-2-[(Z)-[methyl-[[9-methyl-2-(2-methylpyrimidin-5-yl)-6-morpholin-4-ylpurin-8-yl]methyl]amino]methyliminomethyl]prop-2-enamide
• PubChem CID: 145172477
• Molecular Formula: C23H29N11O3
• Molecular Weight: 507.56 g/mol
• Exact Mass: 507.25
• IUPAC Name: (E)-N-hydroxy-3-(methylideneamino)-2-[(Z)-[methyl-[[9-methyl-2-(2-methylpyrimidin-5-yl)-6-morpholin-4-ylpurin-8-yl]methyl]amino]methyliminomethyl]prop-2-enamide
• SMILES: C=N/C=C(\C=N/CN(C)Cc1nc2c(N3CCOCC3)nc(-c3cnc(C)nc3)nc2n1C)C(=O)NO
• InChI: InChI=1S/C23H29N11O3/c1-15-26-11-16(12-27-15)20-29-21-19(22(30-20)34-5-7-37-8-6-34)28-18(33(21)4)13-32(3)14-25-10-17(9-24-2)23(35)31-36/h9-12,36H,2,5-8,13-14H2,1,3-4H3,(H,31,35)/b17-9+,25-10-
• InChIKey: HFTOIUARSDMQIY-NBHKAPIESA-N
• XLogP: 0.52
• TPSA: 159.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.56
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 (E)-N-hydroxy-3-(methylideneamino)-2-[(Z)-[methyl-[[9-methyl-2-(2-methylpyrimidin-5-yl)-6-morpholin-4-ylpurin-8-yl]methyl]amino]methyliminomethyl]prop-2-enamide?

The IUPAC name of (E)-N-hydroxy-3-(methylideneamino)-2-[(Z)-[methyl-[[9-methyl-2-(2-methylpyrimidin-5-yl)-6-morpholin-4-ylpurin-8-yl]methyl]amino]methyliminomethyl]prop-2-enamide (CID 145172477) is (E)-N-hydroxy-3-(methylideneamino)-2-[(Z)-[methyl-[[9-methyl-2-(2-methylpyrimidin-5-yl)-6-morpholin-4-ylpurin-8-yl]methyl]amino]methyliminomethyl]prop-2-enamide.

What is the SMILES notation for (E)-N-hydroxy-3-(methylideneamino)-2-[(Z)-[methyl-[[9-methyl-2-(2-methylpyrimidin-5-yl)-6-morpholin-4-ylpurin-8-yl]methyl]amino]methyliminomethyl]prop-2-enamide?

The canonical SMILES for (E)-N-hydroxy-3-(methylideneamino)-2-[(Z)-[methyl-[[9-methyl-2-(2-methylpyrimidin-5-yl)-6-morpholin-4-ylpurin-8-yl]methyl]amino]methyliminomethyl]prop-2-enamide is C=N/C=C(\C=N/CN(C)Cc1nc2c(N3CCOCC3)nc(-c3cnc(C)nc3)nc2n1C)C(=O)NO.

What is the InChIKey of (E)-N-hydroxy-3-(methylideneamino)-2-[(Z)-[methyl-[[9-methyl-2-(2-methylpyrimidin-5-yl)-6-morpholin-4-ylpurin-8-yl]methyl]amino]methyliminomethyl]prop-2-enamide?

The InChIKey is HFTOIUARSDMQIY-NBHKAPIESA-N. The full InChI is InChI=1S/C23H29N11O3/c1-15-26-11-16(12-27-15)20-29-21-19(22(30-20)34-5-7-37-8-6-34)28-18(33(21)4)13-32(3)14-25-10-17(9-24-2)23(35)31-36/h9-12,36H,2,5-8,13-14H2,1,3-4H3,(H,31,35)/b17-9+,25-10-.

What are the key properties of (E)-N-hydroxy-3-(methylideneamino)-2-[(Z)-[methyl-[[9-methyl-2-(2-methylpyrimidin-5-yl)-6-morpholin-4-ylpurin-8-yl]methyl]amino]methyliminomethyl]prop-2-enamide?

(E)-N-hydroxy-3-(methylideneamino)-2-[(Z)-[methyl-[[9-methyl-2-(2-methylpyrimidin-5-yl)-6-morpholin-4-ylpurin-8-yl]methyl]amino]methyliminomethyl]prop-2-enamide has a molecular weight of 507.56 g/mol, XLogP of 0.52, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-hydroxy-3-(methylideneamino)-2-[(Z)-[methyl-[[9-methyl-2-(2-methylpyrimidin-5-yl)-6-morpholin-4-ylpurin-8-yl]methyl]amino]methyliminomethyl]prop-2-enamide is sourced from PubChem (CID 145172477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).