(E)-1-[(2R)-4-[2-(cyclobutylmethoxy)-7-(8-methylnaphthalen-1-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-[(4-ethylmorpholin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one;(E)-4-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-propan-2-ylazetidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;(E)-4-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[(4-propan-2-ylmorpholin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one

C139H165F4N27O10 — CID 159358835

IUPAC(E)-1-[(2R)-4-[2-(cyclobutylmethoxy)-7-(8-methylnaphthalen-1-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-[(4-ethylmorpholin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one;(E)-4-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-propan-2-ylazetidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;(E)-4-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[(4-propan-2-ylmorpholin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one
SMILES[C-]#[N+]C[C@H]1CN(c2nc(OCC3CCC3)nc3c2CCN(c2cccc4cccc(C)c24)C3)CCN1C(=O)/C=C/CF.[C-]#[N+]C[C@H]1CN(c2nc(OCC3CCN3C(C)C)nc3c2CCN(c2cccc4cccc(C)c24)C3)CCN1C(=O)/C=C/CF.[C-]#[N+]C[C@H]1CN(c2nc(OCC3CN(C(C)C)CCO3)nc3c2CCN(c2cccc4cccc(C)c24)C3)CCN1C(=O)/C=C/CF.[C-]#[N+]C[C@H]1CN(c2nc(OCC3CN(CC)CCO3)nc3c2CCN(c2cccc4cccc(C)c24)C3)CCN1C(=O)/C=C/CF
InChIInChI=1S/C36H44FN7O3.C35H42FN7O3.C35H42FN7O2.C33H37FN6O2/c1-25(2)41-18-19-46-29(22-41)24-47-36-39-31-23-42(32-11-6-10-27-9-5-8-26(3)34(27)32)15-13-30(31)35(40-36)43-16-17-44(28(21-43)20-38-4)33(45)12-7-14-37;1-4-40-18-19-45-28(22-40)24-46-35-38-30-23-41(31-11-6-10-26-9-5-8-25(2)33(26)31)15-13-29(30)34(39-35)42-16-17-43(27(21-42)20-37-3)32(44)12-7-14-36;1-24(2)42-17-13-27(42)23-45-35-38-30-22-40(31-11-6-10-26-9-5-8-25(3)33(26)31)16-14-29(30)34(39-35)41-18-19-43(28(21-41)20-37-4)32(44)12-7-15-36;1-23-7-3-10-25-11-5-12-29(31(23)25)38-16-14-27-28(21-38)36-33(42-22-24-8-4-9-24)37-32(27)39-17-18-40(26(20-39)19-35-2)30(41)13-6-15-34/h5-12,25,28-29H,13-24H2,1-3H3;5-12,27-28H,4,13-24H2,1-2H3;5-12,24,27-28H,13-23H2,1-3H3;3,5-7,10-13,24,26H,4,8-9,14-22H2,1H3/b3*12-7+;13-6+/t28-,29?;27-,28?;27?,28-;26-/m0000/s1
InChIKeyLIGQTTNRUDKOOA-DQSDPVCYSA-N
MW2450.02 g/mol
LogP18.48
Rot. Bonds35

About (E)-1-[(2R)-4-[2-(cyclobutylmethoxy)-7-(8-methylnaphthalen-1-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-[(4-ethylmorpholin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one;(E)-4-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-propan-2-ylazetidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;(E)-4-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[(4-propan-2-ylmorpholin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one

(E)-1-[(2R)-4-[2-(cyclobutylmethoxy)-7-(8-methylnaphthalen-1-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-[(4-ethylmorpholin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one;(E)-4-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-propan-2-ylazetidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;(E)-4-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[(4-propan-2-ylmorpholin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one (PubChem CID 159358835) has the molecular formula C139H165F4N27O10 and a molecular weight of 2450.02 g/mol. Its IUPAC name is (E)-1-[(2R)-4-[2-(cyclobutylmethoxy)-7-(8-methylnaphthalen-1-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-[(4-ethylmorpholin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one;(E)-4-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-propan-2-ylazetidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;(E)-4-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[(4-propan-2-ylmorpholin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(2R)-4-[2-(cyclobutylmethoxy)-7-(8-methylnaphthalen-1-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-[(4-ethylmorpholin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one;(E)-4-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-propan-2-ylazetidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;(E)-4-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[(4-propan-2-ylmorpholin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one
PubChem CID159358835
Molecular FormulaC139H165F4N27O10
Molecular Weight2450.02 g/mol
Exact Mass2448.32
IUPAC Name(E)-1-[(2R)-4-[2-(cyclobutylmethoxy)-7-(8-methylnaphthalen-1-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-[(4-ethylmorpholin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one;(E)-4-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-propan-2-ylazetidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;(E)-4-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[(4-propan-2-ylmorpholin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one
SMILES[C-]#[N+]C[C@H]1CN(c2nc(OCC3CCC3)nc3c2CCN(c2cccc4cccc(C)c24)C3)CCN1C(=O)/C=C/CF.[C-]#[N+]C[C@H]1CN(c2nc(OCC3CCN3C(C)C)nc3c2CCN(c2cccc4cccc(C)c24)C3)CCN1C(=O)/C=C/CF.[C-]#[N+]C[C@H]1CN(c2nc(OCC3CN(C(C)C)CCO3)nc3c2CCN(c2cccc4cccc(C)c24)C3)CCN1C(=O)/C=C/CF.[C-]#[N+]C[C@H]1CN(c2nc(OCC3CN(CC)CCO3)nc3c2CCN(c2cccc4cccc(C)c24)C3)CCN1C(=O)/C=C/CF
InChIInChI=1S/C36H44FN7O3.C35H42FN7O3.C35H42FN7O2.C33H37FN6O2/c1-25(2)41-18-19-46-29(22-41)24-47-36-39-31-23-42(32-11-6-10-27-9-5-8-26(3)34(27)32)15-13-30(31)35(40-36)43-16-17-44(28(21-43)20-38-4)33(45)12-7-14-37;1-4-40-18-19-45-28(22-40)24-46-35-38-30-23-41(31-11-6-10-26-9-5-8-25(2)33(26)31)15-13-29(30)34(39-35)42-16-17-43(27(21-42)20-37-3)32(44)12-7-14-36;1-24(2)42-17-13-27(42)23-45-35-38-30-22-40(31-11-6-10-26-9-5-8-25(3)33(26)31)16-14-29(30)34(39-35)41-18-19-43(28(21-41)20-37-4)32(44)12-7-15-36;1-23-7-3-10-25-11-5-12-29(31(23)25)38-16-14-27-28(21-38)36-33(42-22-24-8-4-9-24)37-32(27)39-17-18-40(26(20-39)19-35-2)30(41)13-6-15-34/h5-12,25,28-29H,13-24H2,1-3H3;5-12,27-28H,4,13-24H2,1-2H3;5-12,24,27-28H,13-23H2,1-3H3;3,5-7,10-13,24,26H,4,8-9,14-22H2,1H3/b3*12-7+;13-6+/t28-,29?;27-,28?;27?,28-;26-/m0000/s1
InChIKeyLIGQTTNRUDKOOA-DQSDPVCYSA-N
XLogP18.48
TPSA292.82 Ų
H-Bond Donors
H-Bond Acceptors29
Rotatable Bonds35
Heavy Atoms180
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002450.02
LogP ≤ 518.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze (E)-1-[(2R)-4-[2-(cyclobutylmethoxy)-7-(8-methylnaphthalen-1-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-[(4-ethylmorpholin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one;(E)-4-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-propan-2-ylazetidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;(E)-4-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[(4-propan-2-ylmorpholin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2R)-4-[2-(cyclobutylmethoxy)-7-(8-methylnaphthalen-1-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-[(4-ethylmorpholin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one;(E)-4-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-propan-2-ylazetidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;(E)-4-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[(4-propan-2-ylmorpholin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-1-[(2R)-4-[2-(cyclobutylmethoxy)-7-(8-methylnaphthalen-1-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-[(4-ethylmorpholin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one;(E)-4-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-propan-2-ylazetidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;(E)-4-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[(4-propan-2-ylmorpholin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one (CID 159358835) is (E)-1-[(2R)-4-[2-(cyclobutylmethoxy)-7-(8-methylnaphthalen-1-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-[(4-ethylmorpholin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one;(E)-4-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-propan-2-ylazetidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;(E)-4-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[(4-propan-2-ylmorpholin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-1-[(2R)-4-[2-(cyclobutylmethoxy)-7-(8-methylnaphthalen-1-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-[(4-ethylmorpholin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one;(E)-4-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-propan-2-ylazetidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;(E)-4-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[(4-propan-2-ylmorpholin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-1-[(2R)-4-[2-(cyclobutylmethoxy)-7-(8-methylnaphthalen-1-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-[(4-ethylmorpholin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one;(E)-4-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-propan-2-ylazetidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;(E)-4-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[(4-propan-2-ylmorpholin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(OCC3CCC3)nc3c2CCN(c2cccc4cccc(C)c24)C3)CCN1C(=O)/C=C/CF.[C-]#[N+]C[C@H]1CN(c2nc(OCC3CCN3C(C)C)nc3c2CCN(c2cccc4cccc(C)c24)C3)CCN1C(=O)/C=C/CF.[C-]#[N+]C[C@H]1CN(c2nc(OCC3CN(C(C)C)CCO3)nc3c2CCN(c2cccc4cccc(C)c24)C3)CCN1C(=O)/C=C/CF.[C-]#[N+]C[C@H]1CN(c2nc(OCC3CN(CC)CCO3)nc3c2CCN(c2cccc4cccc(C)c24)C3)CCN1C(=O)/C=C/CF.
What is the InChIKey of (E)-1-[(2R)-4-[2-(cyclobutylmethoxy)-7-(8-methylnaphthalen-1-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-[(4-ethylmorpholin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one;(E)-4-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-propan-2-ylazetidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;(E)-4-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[(4-propan-2-ylmorpholin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one?
The InChIKey is LIGQTTNRUDKOOA-DQSDPVCYSA-N. The full InChI is InChI=1S/C36H44FN7O3.C35H42FN7O3.C35H42FN7O2.C33H37FN6O2/c1-25(2)41-18-19-46-29(22-41)24-47-36-39-31-23-42(32-11-6-10-27-9-5-8-26(3)34(27)32)15-13-30(31)35(40-36)43-16-17-44(28(21-43)20-38-4)33(45)12-7-14-37;1-4-40-18-19-45-28(22-40)24-46-35-38-30-23-41(31-11-6-10-26-9-5-8-25(2)33(26)31)15-13-29(30)34(39-35)42-16-17-43(27(21-42)20-37-3)32(44)12-7-14-36;1-24(2)42-17-13-27(42)23-45-35-38-30-22-40(31-11-6-10-26-9-5-8-25(3)33(26)31)16-14-29(30)34(39-35)41-18-19-43(28(21-41)20-37-4)32(44)12-7-15-36;1-23-7-3-10-25-11-5-12-29(31(23)25)38-16-14-27-28(21-38)36-33(42-22-24-8-4-9-24)37-32(27)39-17-18-40(26(20-39)19-35-2)30(41)13-6-15-34/h5-12,25,28-29H,13-24H2,1-3H3;5-12,27-28H,4,13-24H2,1-2H3;5-12,24,27-28H,13-23H2,1-3H3;3,5-7,10-13,24,26H,4,8-9,14-22H2,1H3/b3*12-7+;13-6+/t28-,29?;27-,28?;27?,28-;26-/m0000/s1.
What are the key properties of (E)-1-[(2R)-4-[2-(cyclobutylmethoxy)-7-(8-methylnaphthalen-1-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-[(4-ethylmorpholin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one;(E)-4-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-propan-2-ylazetidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;(E)-4-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[(4-propan-2-ylmorpholin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one?
(E)-1-[(2R)-4-[2-(cyclobutylmethoxy)-7-(8-methylnaphthalen-1-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-[(4-ethylmorpholin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one;(E)-4-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-propan-2-ylazetidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;(E)-4-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[(4-propan-2-ylmorpholin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one has a molecular weight of 2450.02 g/mol, XLogP of 18.48, 35 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2R)-4-[2-(cyclobutylmethoxy)-7-(8-methylnaphthalen-1-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-[(4-ethylmorpholin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one;(E)-4-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-propan-2-ylazetidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;(E)-4-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[(4-propan-2-ylmorpholin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one is sourced from PubChem (CID 159358835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).