(E)-1-[(2R)-4-[2-(2-cyclopropyloxyethoxy)-7-(5-methylisoquinolin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one

C32H36FN7O3 — CID 165173941

IUPAC(E)-1-[(2R)-4-[2-(2-cyclopropyloxyethoxy)-7-(5-methylisoquinolin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one
SMILES[C-]#[N+]C[C@H]1CN(c2nc(OCCOC3CC3)nc3c2CCN(c2cncc4cccc(C)c24)C3)CCN1C(=O)/C=C/CF
InChIInChI=1S/C32H36FN7O3/c1-22-5-3-6-23-17-35-19-28(30(22)23)38-12-10-26-27(21-38)36-32(43-16-15-42-25-8-9-25)37-31(26)39-13-14-40(24(20-39)18-34-2)29(41)7-4-11-33/h3-7,17,19,24-25H,8-16,18,20-21H2,1H3/b7-4+/t24-/m0/s1
InChIKeyKXQMMLYQOAPBTK-BSBODGDASA-N
MW585.68 g/mol
LogP3.92
Rot. Bonds10

About (E)-1-[(2R)-4-[2-(2-cyclopropyloxyethoxy)-7-(5-methylisoquinolin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one

(E)-1-[(2R)-4-[2-(2-cyclopropyloxyethoxy)-7-(5-methylisoquinolin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one (PubChem CID 165173941) has the molecular formula C32H36FN7O3 and a molecular weight of 585.68 g/mol. Its IUPAC name is (E)-1-[(2R)-4-[2-(2-cyclopropyloxyethoxy)-7-(5-methylisoquinolin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(2R)-4-[2-(2-cyclopropyloxyethoxy)-7-(5-methylisoquinolin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one
PubChem CID165173941
Molecular FormulaC32H36FN7O3
Molecular Weight585.68 g/mol
Exact Mass585.29
IUPAC Name(E)-1-[(2R)-4-[2-(2-cyclopropyloxyethoxy)-7-(5-methylisoquinolin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one
SMILES[C-]#[N+]C[C@H]1CN(c2nc(OCCOC3CC3)nc3c2CCN(c2cncc4cccc(C)c24)C3)CCN1C(=O)/C=C/CF
InChIInChI=1S/C32H36FN7O3/c1-22-5-3-6-23-17-35-19-28(30(22)23)38-12-10-26-27(21-38)36-32(43-16-15-42-25-8-9-25)37-31(26)39-13-14-40(24(20-39)18-34-2)29(41)7-4-11-33/h3-7,17,19,24-25H,8-16,18,20-21H2,1H3/b7-4+/t24-/m0/s1
InChIKeyKXQMMLYQOAPBTK-BSBODGDASA-N
XLogP3.92
TPSA88.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.68
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-1-[(2R)-4-[2-(2-cyclopropyloxyethoxy)-7-(5-methylisoquinolin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one with MolForge

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Related Compounds

(E)-1-[(2R)-4-[2-[(2R)-2-[cyclopropyl(methyl)amino]propoxy]-7-(5-methylisoquinolin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one
CID 165173290
(E)-1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-2-[(2S)-1-[cyclopropyl(methyl)amino]propan-2-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one
CID 165174016
1-[(2R)-4-[2-[(2S)-2-[[(1R)-1-cyclopropylethyl]-methylamino]propoxy]-7-(5-methylisoquinolin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 165173167
1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-(2-spiro[3.3]heptan-2-yloxyethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 165174228
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
1-[(2R)-4-[2-[(2S)-2-[(3,3-difluorocyclobutyl)-methylamino]propoxy]-7-(5-methylisoquinolin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 165173661
1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-2-[2-[[(1R)-1-cyclopropylethyl]-methylamino]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 165173836
1-[4-[2-[2-[cyclohexyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 165173292
1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-2-[(2S)-2-[[(1R)-1-cyclopropylethyl]-methylamino]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 165174058
1-[4-[2-[2-[cyclobutylmethyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 165173895
1-[(2R)-4-[2-[2-[(1-fluorocyclopropyl)methyl-methylamino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 165173492
1-[(2R)-4-[2-[2-[(3,3-difluorocyclobutyl)-methylamino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 165173204

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2R)-4-[2-(2-cyclopropyloxyethoxy)-7-(5-methylisoquinolin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one?
The IUPAC name of (E)-1-[(2R)-4-[2-(2-cyclopropyloxyethoxy)-7-(5-methylisoquinolin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one (CID 165173941) is (E)-1-[(2R)-4-[2-(2-cyclopropyloxyethoxy)-7-(5-methylisoquinolin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one.
What is the SMILES notation for (E)-1-[(2R)-4-[2-(2-cyclopropyloxyethoxy)-7-(5-methylisoquinolin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one?
The canonical SMILES for (E)-1-[(2R)-4-[2-(2-cyclopropyloxyethoxy)-7-(5-methylisoquinolin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(OCCOC3CC3)nc3c2CCN(c2cncc4cccc(C)c24)C3)CCN1C(=O)/C=C/CF.
What is the InChIKey of (E)-1-[(2R)-4-[2-(2-cyclopropyloxyethoxy)-7-(5-methylisoquinolin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one?
The InChIKey is KXQMMLYQOAPBTK-BSBODGDASA-N. The full InChI is InChI=1S/C32H36FN7O3/c1-22-5-3-6-23-17-35-19-28(30(22)23)38-12-10-26-27(21-38)36-32(43-16-15-42-25-8-9-25)37-31(26)39-13-14-40(24(20-39)18-34-2)29(41)7-4-11-33/h3-7,17,19,24-25H,8-16,18,20-21H2,1H3/b7-4+/t24-/m0/s1.
What are the key properties of (E)-1-[(2R)-4-[2-(2-cyclopropyloxyethoxy)-7-(5-methylisoquinolin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one?
(E)-1-[(2R)-4-[2-(2-cyclopropyloxyethoxy)-7-(5-methylisoquinolin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one has a molecular weight of 585.68 g/mol, XLogP of 3.92, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2R)-4-[2-(2-cyclopropyloxyethoxy)-7-(5-methylisoquinolin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one is sourced from PubChem (CID 165173941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).