[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-(2-methylazepan-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(8-ethynyl-3-hydroxynaphthalen-1-yl)methanone

C33H39N5O3 — CID 166141774

About [2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-(2-methylazepan-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(8-ethynyl-3-hydroxynaphthalen-1-yl)methanone

[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-(2-methylazepan-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(8-ethynyl-3-hydroxynaphthalen-1-yl)methanone (PubChem CID 166141774) has the molecular formula C33H39N5O3 and a molecular weight of 553.71 g/mol. Its IUPAC name is [2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-(2-methylazepan-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(8-ethynyl-3-hydroxynaphthalen-1-yl)methanone.

Molecular Properties

• Compound Name: [2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-(2-methylazepan-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(8-ethynyl-3-hydroxynaphthalen-1-yl)methanone
• PubChem CID: 166141774
• Molecular Formula: C33H39N5O3
• Molecular Weight: 553.71 g/mol
• Exact Mass: 553.31
• IUPAC Name: [2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-(2-methylazepan-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(8-ethynyl-3-hydroxynaphthalen-1-yl)methanone
• SMILES: C#Cc1cccc2cc(O)cc(C(=O)N3Cc4nc(OCC5(CN(C)C)CC5)nc(N5CCCCCC5C)c4C3)c12
• InChI: InChI=1S/C33H39N5O3/c1-5-23-11-9-12-24-16-25(39)17-26(29(23)24)31(40)37-18-27-28(19-37)34-32(41-21-33(13-14-33)20-36(3)4)35-30(27)38-15-8-6-7-10-22(38)2/h1,9,11-12,16-17,22,39H,6-8,10,13-15,18-21H2,2-4H3
• InChIKey: PLDHPSBJJOGNES-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 82.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.71
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-(2-methylazepan-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(8-ethynyl-3-hydroxynaphthalen-1-yl)methanone?

The IUPAC name of [2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-(2-methylazepan-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(8-ethynyl-3-hydroxynaphthalen-1-yl)methanone (CID 166141774) is [2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-(2-methylazepan-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(8-ethynyl-3-hydroxynaphthalen-1-yl)methanone.

What is the SMILES notation for [2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-(2-methylazepan-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(8-ethynyl-3-hydroxynaphthalen-1-yl)methanone?

The canonical SMILES for [2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-(2-methylazepan-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(8-ethynyl-3-hydroxynaphthalen-1-yl)methanone is C#Cc1cccc2cc(O)cc(C(=O)N3Cc4nc(OCC5(CN(C)C)CC5)nc(N5CCCCCC5C)c4C3)c12.

What is the InChIKey of [2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-(2-methylazepan-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(8-ethynyl-3-hydroxynaphthalen-1-yl)methanone?

The InChIKey is PLDHPSBJJOGNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O3/c1-5-23-11-9-12-24-16-25(39)17-26(29(23)24)31(40)37-18-27-28(19-37)34-32(41-21-33(13-14-33)20-36(3)4)35-30(27)38-15-8-6-7-10-22(38)2/h1,9,11-12,16-17,22,39H,6-8,10,13-15,18-21H2,2-4H3.

What are the key properties of [2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-(2-methylazepan-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(8-ethynyl-3-hydroxynaphthalen-1-yl)methanone?

[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-(2-methylazepan-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(8-ethynyl-3-hydroxynaphthalen-1-yl)methanone has a molecular weight of 553.71 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-(2-methylazepan-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(8-ethynyl-3-hydroxynaphthalen-1-yl)methanone is sourced from PubChem (CID 166141774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).