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

C33H38FN5O3 — CID 166141771

About [2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-[(2R)-5-fluoro-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-[(2R)-5-fluoro-2-methylazepan-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(8-ethynyl-3-hydroxynaphthalen-1-yl)methanone (PubChem CID 166141771) has the molecular formula C33H38FN5O3 and a molecular weight of 571.70 g/mol. Its IUPAC name is [2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-[(2R)-5-fluoro-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-[(2R)-5-fluoro-2-methylazepan-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(8-ethynyl-3-hydroxynaphthalen-1-yl)methanone
• PubChem CID: 166141771
• Molecular Formula: C33H38FN5O3
• Molecular Weight: 571.70 g/mol
• Exact Mass: 571.30
• IUPAC Name: [2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-[(2R)-5-fluoro-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(N5CCC(F)CC[C@H]5C)c4C3)c12
• InChI: InChI=1S/C33H38FN5O3/c1-5-22-7-6-8-23-15-25(40)16-26(29(22)23)31(41)38-17-27-28(18-38)35-32(42-20-33(12-13-33)19-37(3)4)36-30(27)39-14-11-24(34)10-9-21(39)2/h1,6-8,15-16,21,24,40H,9-14,17-20H2,2-4H3/t21-,24?/m1/s1
• InChIKey: BFBKBPREFJSKLJ-CILPGNKCSA-N
• XLogP: 4.91
• TPSA: 82.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.70
LogP ≤ 5	4.91
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-[(2R)-5-fluoro-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-[(2R)-5-fluoro-2-methylazepan-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(8-ethynyl-3-hydroxynaphthalen-1-yl)methanone (CID 166141771) is [2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-[(2R)-5-fluoro-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-[(2R)-5-fluoro-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-[(2R)-5-fluoro-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(N5CCC(F)CC[C@H]5C)c4C3)c12.

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

The InChIKey is BFBKBPREFJSKLJ-CILPGNKCSA-N. The full InChI is InChI=1S/C33H38FN5O3/c1-5-22-7-6-8-23-15-25(40)16-26(29(22)23)31(41)38-17-27-28(18-38)35-32(42-20-33(12-13-33)19-37(3)4)36-30(27)39-14-11-24(34)10-9-21(39)2/h1,6-8,15-16,21,24,40H,9-14,17-20H2,2-4H3/t21-,24?/m1/s1.

What are the key properties of [2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-[(2R)-5-fluoro-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-[(2R)-5-fluoro-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 571.70 g/mol, XLogP of 4.91, 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-[(2R)-5-fluoro-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 166141771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).