1-[(2R)-4-[2-[[1-[[bis(trideuteriomethyl)amino]methyl]cyclopropyl]methoxy]-7-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one

C31H38FN9O2 — CID 165173447

About 1-[(2R)-4-[2-[[1-[[bis(trideuteriomethyl)amino]methyl]cyclopropyl]methoxy]-7-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one

1-[(2R)-4-[2-[[1-[[bis(trideuteriomethyl)amino]methyl]cyclopropyl]methoxy]-7-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 165173447) has the molecular formula C31H38FN9O2 and a molecular weight of 593.74 g/mol. Its IUPAC name is 1-[(2R)-4-[2-[[1-[[bis(trideuteriomethyl)amino]methyl]cyclopropyl]methoxy]-7-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-4-[2-[[1-[[bis(trideuteriomethyl)amino]methyl]cyclopropyl]methoxy]-7-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
• PubChem CID: 165173447
• Molecular Formula: C31H38FN9O2
• Molecular Weight: 593.74 g/mol
• Exact Mass: 593.35
• IUPAC Name: 1-[(2R)-4-[2-[[1-[[bis(trideuteriomethyl)amino]methyl]cyclopropyl]methoxy]-7-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
• SMILES: [2H]C([2H])([2H])N(CC1(COc2nc3c(c(N4CCN(C(=O)C(=C)F)[C@@H](C[N+]#[C-])C4)n2)CCN(c2c(C)ccc4[nH]ncc24)C3)CC1)C([2H])([2H])[2H]
• InChI: InChI=1S/C31H38FN9O2/c1-20-6-7-25-24(15-34-37-25)27(20)39-11-8-23-26(17-39)35-30(43-19-31(9-10-31)18-38(4)5)36-28(23)40-12-13-41(29(42)21(2)32)22(16-40)14-33-3/h6-7,15,22H,2,8-14,16-19H2,1,4-5H3,(H,34,37)/t22-/m0/s1/i4D3,5D3
• InChIKey: JUZWEMKXDSKGTE-FJWLBWDRSA-N
• XLogP: 3.36
• TPSA: 98.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.74
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[2-[[1-[[bis(trideuteriomethyl)amino]methyl]cyclopropyl]methoxy]-7-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The IUPAC name of 1-[(2R)-4-[2-[[1-[[bis(trideuteriomethyl)amino]methyl]cyclopropyl]methoxy]-7-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one (CID 165173447) is 1-[(2R)-4-[2-[[1-[[bis(trideuteriomethyl)amino]methyl]cyclopropyl]methoxy]-7-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one.

What is the SMILES notation for 1-[(2R)-4-[2-[[1-[[bis(trideuteriomethyl)amino]methyl]cyclopropyl]methoxy]-7-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The canonical SMILES for 1-[(2R)-4-[2-[[1-[[bis(trideuteriomethyl)amino]methyl]cyclopropyl]methoxy]-7-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one is [2H]C([2H])([2H])N(CC1(COc2nc3c(c(N4CCN(C(=O)C(=C)F)[C@@H](C[N+]#[C-])C4)n2)CCN(c2c(C)ccc4[nH]ncc24)C3)CC1)C([2H])([2H])[2H].

What is the InChIKey of 1-[(2R)-4-[2-[[1-[[bis(trideuteriomethyl)amino]methyl]cyclopropyl]methoxy]-7-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The InChIKey is JUZWEMKXDSKGTE-FJWLBWDRSA-N. The full InChI is InChI=1S/C31H38FN9O2/c1-20-6-7-25-24(15-34-37-25)27(20)39-11-8-23-26(17-39)35-30(43-19-31(9-10-31)18-38(4)5)36-28(23)40-12-13-41(29(42)21(2)32)22(16-40)14-33-3/h6-7,15,22H,2,8-14,16-19H2,1,4-5H3,(H,34,37)/t22-/m0/s1/i4D3,5D3.

What are the key properties of 1-[(2R)-4-[2-[[1-[[bis(trideuteriomethyl)amino]methyl]cyclopropyl]methoxy]-7-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

1-[(2R)-4-[2-[[1-[[bis(trideuteriomethyl)amino]methyl]cyclopropyl]methoxy]-7-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 593.74 g/mol, XLogP of 3.36, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[2-[[1-[[bis(trideuteriomethyl)amino]methyl]cyclopropyl]methoxy]-7-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 165173447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).