(1-aminocyclopropyl)-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone

C22H27N7O2 — CID 155732856

About (1-aminocyclopropyl)-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone

(1-aminocyclopropyl)-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone (PubChem CID 155732856) has the molecular formula C22H27N7O2 and a molecular weight of 421.51 g/mol. Its IUPAC name is (1-aminocyclopropyl)-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone.

Molecular Properties

• Compound Name: (1-aminocyclopropyl)-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone
• PubChem CID: 155732856
• Molecular Formula: C22H27N7O2
• Molecular Weight: 421.51 g/mol
• Exact Mass: 421.22
• IUPAC Name: (1-aminocyclopropyl)-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone
• SMILES: Cc1cccc(/C=N/Nc2nc3c(c(N4CCOCC4)n2)CN(C(=O)C2(N)CC2)C3)c1
• InChI: InChI=1S/C22H27N7O2/c1-15-3-2-4-16(11-15)12-24-27-21-25-18-14-29(20(30)22(23)5-6-22)13-17(18)19(26-21)28-7-9-31-10-8-28/h2-4,11-12H,5-10,13-14,23H2,1H3,(H,25,26,27)/b24-12+
• InChIKey: KSMAFGXCYLNDHM-WYMPLXKRSA-N
• XLogP: 1.40
• TPSA: 108.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.51
LogP ≤ 5	1.40
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 (1-aminocyclopropyl)-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone?

The IUPAC name of (1-aminocyclopropyl)-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone (CID 155732856) is (1-aminocyclopropyl)-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone.

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

The canonical SMILES for (1-aminocyclopropyl)-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone is Cc1cccc(/C=N/Nc2nc3c(c(N4CCOCC4)n2)CN(C(=O)C2(N)CC2)C3)c1.

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

The InChIKey is KSMAFGXCYLNDHM-WYMPLXKRSA-N. The full InChI is InChI=1S/C22H27N7O2/c1-15-3-2-4-16(11-15)12-24-27-21-25-18-14-29(20(30)22(23)5-6-22)13-17(18)19(26-21)28-7-9-31-10-8-28/h2-4,11-12H,5-10,13-14,23H2,1H3,(H,25,26,27)/b24-12+.

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

(1-aminocyclopropyl)-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone has a molecular weight of 421.51 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1-aminocyclopropyl)-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone is sourced from PubChem (CID 155732856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).