(2S)-2-amino-3-methyl-1-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]butan-1-one

C23H31N7O2 — CID 155350585

About (2S)-2-amino-3-methyl-1-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]butan-1-one

(2S)-2-amino-3-methyl-1-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]butan-1-one (PubChem CID 155350585) has the molecular formula C23H31N7O2 and a molecular weight of 437.55 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-1-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]butan-1-one.

Molecular Properties

• Compound Name: (2S)-2-amino-3-methyl-1-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]butan-1-one
• PubChem CID: 155350585
• Molecular Formula: C23H31N7O2
• Molecular Weight: 437.55 g/mol
• Exact Mass: 437.25
• IUPAC Name: (2S)-2-amino-3-methyl-1-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]butan-1-one
• SMILES: Cc1cccc(/C=N/Nc2nc3c(c(N4CCOCC4)n2)CN(C(=O)[C@@H](N)C(C)C)C3)c1
• InChI: InChI=1S/C23H31N7O2/c1-15(2)20(24)22(31)30-13-18-19(14-30)26-23(27-21(18)29-7-9-32-10-8-29)28-25-12-17-6-4-5-16(3)11-17/h4-6,11-12,15,20H,7-10,13-14,24H2,1-3H3,(H,26,27,28)/b25-12+/t20-/m0/s1
• InChIKey: OREWRATVGNDUNO-GRMYTIJRSA-N
• XLogP: 1.89
• TPSA: 108.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.55
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-1-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]butan-1-one?

The IUPAC name of (2S)-2-amino-3-methyl-1-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]butan-1-one (CID 155350585) is (2S)-2-amino-3-methyl-1-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]butan-1-one.

What is the SMILES notation for (2S)-2-amino-3-methyl-1-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]butan-1-one?

The canonical SMILES for (2S)-2-amino-3-methyl-1-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]butan-1-one is Cc1cccc(/C=N/Nc2nc3c(c(N4CCOCC4)n2)CN(C(=O)[C@@H](N)C(C)C)C3)c1.

What is the InChIKey of (2S)-2-amino-3-methyl-1-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]butan-1-one?

The InChIKey is OREWRATVGNDUNO-GRMYTIJRSA-N. The full InChI is InChI=1S/C23H31N7O2/c1-15(2)20(24)22(31)30-13-18-19(14-30)26-23(27-21(18)29-7-9-32-10-8-29)28-25-12-17-6-4-5-16(3)11-17/h4-6,11-12,15,20H,7-10,13-14,24H2,1-3H3,(H,26,27,28)/b25-12+/t20-/m0/s1.

What are the key properties of (2S)-2-amino-3-methyl-1-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]butan-1-one?

(2S)-2-amino-3-methyl-1-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]butan-1-one has a molecular weight of 437.55 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-methyl-1-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]butan-1-one is sourced from PubChem (CID 155350585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).