1-[(2R)-4-[2-[(2S)-1-cyclopropyloxypropan-2-yl]oxy-7-(5-fluoroisoquinolin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

C31H34FN7O3 — CID 165173173

About 1-[(2R)-4-[2-[(2S)-1-cyclopropyloxypropan-2-yl]oxy-7-(5-fluoroisoquinolin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

1-[(2R)-4-[2-[(2S)-1-cyclopropyloxypropan-2-yl]oxy-7-(5-fluoroisoquinolin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 165173173) has the molecular formula C31H34FN7O3 and a molecular weight of 571.66 g/mol. Its IUPAC name is 1-[(2R)-4-[2-[(2S)-1-cyclopropyloxypropan-2-yl]oxy-7-(5-fluoroisoquinolin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-4-[2-[(2S)-1-cyclopropyloxypropan-2-yl]oxy-7-(5-fluoroisoquinolin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 165173173
• Molecular Formula: C31H34FN7O3
• Molecular Weight: 571.66 g/mol
• Exact Mass: 571.27
• IUPAC Name: 1-[(2R)-4-[2-[(2S)-1-cyclopropyloxypropan-2-yl]oxy-7-(5-fluoroisoquinolin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(O[C@@H](C)COC3CC3)nc3c2CCN(c2cncc4cccc(F)c24)C3)CCN1C(=O)C=C
• InChI: InChI=1S/C31H34FN7O3/c1-4-28(40)39-13-12-38(17-22(39)15-33-3)30-24-10-11-37(27-16-34-14-21-6-5-7-25(32)29(21)27)18-26(24)35-31(36-30)42-20(2)19-41-23-8-9-23/h4-7,14,16,20,22-23H,1,8-13,15,17-19H2,2H3/t20-,22-/m0/s1
• InChIKey: HHYHMQHDRZPNRX-UNMCSNQZSA-N
• XLogP: 3.80
• TPSA: 88.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.66
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	0
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-[(2S)-1-cyclopropyloxypropan-2-yl]oxy-7-(5-fluoroisoquinolin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R)-4-[2-[(2S)-1-cyclopropyloxypropan-2-yl]oxy-7-(5-fluoroisoquinolin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (CID 165173173) is 1-[(2R)-4-[2-[(2S)-1-cyclopropyloxypropan-2-yl]oxy-7-(5-fluoroisoquinolin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2R)-4-[2-[(2S)-1-cyclopropyloxypropan-2-yl]oxy-7-(5-fluoroisoquinolin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2R)-4-[2-[(2S)-1-cyclopropyloxypropan-2-yl]oxy-7-(5-fluoroisoquinolin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(O[C@@H](C)COC3CC3)nc3c2CCN(c2cncc4cccc(F)c24)C3)CCN1C(=O)C=C.

What is the InChIKey of 1-[(2R)-4-[2-[(2S)-1-cyclopropyloxypropan-2-yl]oxy-7-(5-fluoroisoquinolin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The InChIKey is HHYHMQHDRZPNRX-UNMCSNQZSA-N. The full InChI is InChI=1S/C31H34FN7O3/c1-4-28(40)39-13-12-38(17-22(39)15-33-3)30-24-10-11-37(27-16-34-14-21-6-5-7-25(32)29(21)27)18-26(24)35-31(36-30)42-20(2)19-41-23-8-9-23/h4-7,14,16,20,22-23H,1,8-13,15,17-19H2,2H3/t20-,22-/m0/s1.

What are the key properties of 1-[(2R)-4-[2-[(2S)-1-cyclopropyloxypropan-2-yl]oxy-7-(5-fluoroisoquinolin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

1-[(2R)-4-[2-[(2S)-1-cyclopropyloxypropan-2-yl]oxy-7-(5-fluoroisoquinolin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 571.66 g/mol, XLogP of 3.80, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[2-[(2S)-1-cyclopropyloxypropan-2-yl]oxy-7-(5-fluoroisoquinolin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 165173173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).