1-[(2R)-4-[2-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]propoxy]-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;(E)-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(2,2,2-trifluoroethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;3-[[4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N,N-dimethylpropanamide

C195H233F6N43O13 — CID 163846937

About 1-[(2R)-4-[2-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]propoxy]-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;(E)-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(2,2,2-trifluoroethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;3-[[4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N,N-dimethylpropanamide

1-[(2R)-4-[2-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]propoxy]-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;(E)-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(2,2,2-trifluoroethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;3-[[4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N,N-dimethylpropanamide (PubChem CID 163846937) has the molecular formula C195H233F6N43O13 and a molecular weight of 3501.28 g/mol. Its IUPAC name is 1-[(2R)-4-[2-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]propoxy]-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;(E)-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(2,2,2-trifluoroethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;3-[[4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N,N-dimethylpropanamide.

Molecular Properties

• Compound Name: 1-[(2R)-4-[2-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]propoxy]-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;(E)-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(2,2,2-trifluoroethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;3-[[4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N,N-dimethylpropanamide
• PubChem CID: 163846937
• Molecular Formula: C195H233F6N43O13
• Molecular Weight: 3501.28 g/mol
• Exact Mass: 3498.88
• IUPAC Name: 1-[(2R)-4-[2-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]propoxy]-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;(E)-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(2,2,2-trifluoroethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;3-[[4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N,N-dimethylpropanamide
• SMILES: [C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2ccccc2CC(F)(F)F)C3)CCN1C(=O)C=C.[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2ncccc2C(F)(F)F)C3)CCN1C(=O)C=C.[C-]#[N+]C[C@H]1CN(c2nc(OCCC(=O)N(C)C)nc3c2CCN(c2cccc4cccc(C)c24)C3)CCN1C(=O)C=C.[C-]#[N+]C[C@H]1CN(c2nc(OCCCN3CCCCC3)nc3c2CCN(c2cccc4cccc(C)c24)C3)CCN1C(=O)C=C.[C-]#[N+]C[C@H]1CN(c2nc(OCCCN3C[C@H]4CC[C@@H]3C4)nc3c2CCN(c2cccc4cccc(C)c24)C3)CCN1C(=O)C=C.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(C)c24)C3)CCN1C(=O)/C=C/C
• InChI: InChI=1S/C36H43N7O2.C35H43N7O2.C34H41N7O2.C32H37N7O3.C30H36F3N7O2.C28H33F3N8O2/c1-4-33(44)43-18-17-42(23-29(43)21-37-3)35-30-14-16-41(32-11-6-10-27-9-5-8-25(2)34(27)32)24-31(30)38-36(39-35)45-19-7-15-40-22-26-12-13-28(40)20-26;1-4-32(43)42-21-20-41(24-28(42)23-36-3)34-29-15-19-40(31-14-9-13-27-12-8-11-26(2)33(27)31)25-30(29)37-35(38-34)44-22-10-18-39-16-6-5-7-17-39;1-5-9-31(42)41-19-18-40(21-27(41)20-35-3)33-28-15-17-39(30-14-7-12-25-11-6-10-24(2)32(25)30)22-29(28)36-34(37-33)43-23-26-13-8-16-38(26)4;1-6-28(40)39-17-16-38(20-24(39)19-33-3)31-25-13-15-37(27-12-8-11-23-10-7-9-22(2)30(23)27)21-26(25)34-32(35-31)42-18-14-29(41)36(4)5;1-4-27(41)40-15-14-39(18-23(40)17-34-2)28-24-11-13-38(26-10-6-5-8-21(26)16-30(31,32)33)19-25(24)35-29(36-28)42-20-22-9-7-12-37(22)3;1-4-24(40)39-14-13-38(16-20(39)15-32-2)25-21-9-12-37(26-22(28(29,30)31)8-5-10-33-26)17-23(21)34-27(35-25)41-18-19-7-6-11-36(19)3/h4-6,8-11,26,28-29H,1,7,12-24H2,2H3;4,8-9,11-14,28H,1,5-7,10,15-25H2,2H3;5-7,9-12,14,26-27H,8,13,15-23H2,1-2,4H3;6-12,24H,1,13-21H2,2,4-5H3;4-6,8,10,22-23H,1,7,9,11-20H2,3H3;4-5,8,10,19-20H,1,6-7,9,11-18H2,3H3/b;;9-5+;;;/t26-,28+,29-;28-;26-,27-;24-;22-,23?;19-,20?/m000000/s1
• InChIKey: OQZYLXPVLUMMHP-FXYBBUBISA-N
• XLogP: 24.51
• TPSA: 446.36 Ų
• H-Bond Acceptors: 43
• Rotatable Bonds: 48
• Heavy Atoms: 257
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3501.28
LogP ≤ 5	24.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	43

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'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[2-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]propoxy]-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;(E)-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(2,2,2-trifluoroethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;3-[[4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N,N-dimethylpropanamide?

The IUPAC name of 1-[(2R)-4-[2-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]propoxy]-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;(E)-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(2,2,2-trifluoroethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;3-[[4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N,N-dimethylpropanamide (CID 163846937) is 1-[(2R)-4-[2-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]propoxy]-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;(E)-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(2,2,2-trifluoroethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;3-[[4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N,N-dimethylpropanamide.

What is the SMILES notation for 1-[(2R)-4-[2-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]propoxy]-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;(E)-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(2,2,2-trifluoroethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;3-[[4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N,N-dimethylpropanamide?

The canonical SMILES for 1-[(2R)-4-[2-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]propoxy]-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;(E)-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(2,2,2-trifluoroethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;3-[[4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N,N-dimethylpropanamide is [C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2ccccc2CC(F)(F)F)C3)CCN1C(=O)C=C.[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2ncccc2C(F)(F)F)C3)CCN1C(=O)C=C.[C-]#[N+]C[C@H]1CN(c2nc(OCCC(=O)N(C)C)nc3c2CCN(c2cccc4cccc(C)c24)C3)CCN1C(=O)C=C.[C-]#[N+]C[C@H]1CN(c2nc(OCCCN3CCCCC3)nc3c2CCN(c2cccc4cccc(C)c24)C3)CCN1C(=O)C=C.[C-]#[N+]C[C@H]1CN(c2nc(OCCCN3C[C@H]4CC[C@@H]3C4)nc3c2CCN(c2cccc4cccc(C)c24)C3)CCN1C(=O)C=C.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(C)c24)C3)CCN1C(=O)/C=C/C.

What is the InChIKey of 1-[(2R)-4-[2-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]propoxy]-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;(E)-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(2,2,2-trifluoroethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;3-[[4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N,N-dimethylpropanamide?

The InChIKey is OQZYLXPVLUMMHP-FXYBBUBISA-N. The full InChI is InChI=1S/C36H43N7O2.C35H43N7O2.C34H41N7O2.C32H37N7O3.C30H36F3N7O2.C28H33F3N8O2/c1-4-33(44)43-18-17-42(23-29(43)21-37-3)35-30-14-16-41(32-11-6-10-27-9-5-8-25(2)34(27)32)24-31(30)38-36(39-35)45-19-7-15-40-22-26-12-13-28(40)20-26;1-4-32(43)42-21-20-41(24-28(42)23-36-3)34-29-15-19-40(31-14-9-13-27-12-8-11-26(2)33(27)31)25-30(29)37-35(38-34)44-22-10-18-39-16-6-5-7-17-39;1-5-9-31(42)41-19-18-40(21-27(41)20-35-3)33-28-15-17-39(30-14-7-12-25-11-6-10-24(2)32(25)30)22-29(28)36-34(37-33)43-23-26-13-8-16-38(26)4;1-6-28(40)39-17-16-38(20-24(39)19-33-3)31-25-13-15-37(27-12-8-11-23-10-7-9-22(2)30(23)27)21-26(25)34-32(35-31)42-18-14-29(41)36(4)5;1-4-27(41)40-15-14-39(18-23(40)17-34-2)28-24-11-13-38(26-10-6-5-8-21(26)16-30(31,32)33)19-25(24)35-29(36-28)42-20-22-9-7-12-37(22)3;1-4-24(40)39-14-13-38(16-20(39)15-32-2)25-21-9-12-37(26-22(28(29,30)31)8-5-10-33-26)17-23(21)34-27(35-25)41-18-19-7-6-11-36(19)3/h4-6,8-11,26,28-29H,1,7,12-24H2,2H3;4,8-9,11-14,28H,1,5-7,10,15-25H2,2H3;5-7,9-12,14,26-27H,8,13,15-23H2,1-2,4H3;6-12,24H,1,13-21H2,2,4-5H3;4-6,8,10,22-23H,1,7,9,11-20H2,3H3;4-5,8,10,19-20H,1,6-7,9,11-18H2,3H3/b;;9-5+;;;/t26-,28+,29-;28-;26-,27-;24-;22-,23?;19-,20?/m000000/s1.

What are the key properties of 1-[(2R)-4-[2-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]propoxy]-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;(E)-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(2,2,2-trifluoroethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;3-[[4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N,N-dimethylpropanamide?

1-[(2R)-4-[2-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]propoxy]-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;(E)-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(2,2,2-trifluoroethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;3-[[4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N,N-dimethylpropanamide has a molecular weight of 3501.28 g/mol, XLogP of 24.51, 48 rotatable bonds, 0 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[2-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]propoxy]-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;(E)-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(2,2,2-trifluoroethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;3-[[4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N,N-dimethylpropanamide is sourced from PubChem (CID 163846937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).