1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-(hydroxymethyl)prop-2-en-1-one;(E)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-methoxybut-2-en-1-one;(E)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one;1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one

C125H160F6N28O10 — CID 161256492

About 1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-(hydroxymethyl)prop-2-en-1-one;(E)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-methoxybut-2-en-1-one;(E)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one;1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one

1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-(hydroxymethyl)prop-2-en-1-one;(E)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-methoxybut-2-en-1-one;(E)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one;1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one (PubChem CID 161256492) has the molecular formula C125H160F6N28O10 and a molecular weight of 2328.83 g/mol. Its IUPAC name is 1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-(hydroxymethyl)prop-2-en-1-one;(E)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-methoxybut-2-en-1-one;(E)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one;1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-(hydroxymethyl)prop-2-en-1-one;(E)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-methoxybut-2-en-1-one;(E)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one;1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one
• PubChem CID: 161256492
• Molecular Formula: C125H160F6N28O10
• Molecular Weight: 2328.83 g/mol
• Exact Mass: 2327.28
• IUPAC Name: 1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-(hydroxymethyl)prop-2-en-1-one;(E)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-methoxybut-2-en-1-one;(E)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one;1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc(C)c2C)C3)CCN1C(=O)/C=C/C(F)(F)F.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc(C)c2C)C3)CCN1C(=O)/C=C/COC.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc(C)c2C)C3)CCN1C(=O)C(=C)C(F)(F)F.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc(C)c2C)C3)CCN1C(=O)C(=C)CO
• InChI: InChI=1S/C32H43N7O3.2C31H38F3N7O2.C31H41N7O3/c1-23-9-6-11-29(24(23)2)37-15-13-27-28(21-37)34-32(42-22-25-10-7-14-36(25)4)35-31(27)38-16-17-39(26(20-38)19-33-3)30(40)12-8-18-41-5;1-20-8-6-10-27(21(20)2)39-13-11-25-26(18-39)36-30(43-19-23-9-7-12-38(23)5)37-28(25)40-14-15-41(24(17-40)16-35-4)29(42)22(3)31(32,33)34;1-21-7-5-9-27(22(21)2)39-14-11-25-26(19-39)36-30(43-20-23-8-6-13-38(23)4)37-29(25)40-15-16-41(24(18-40)17-35-3)28(42)10-12-31(32,33)34;1-21-8-6-10-28(23(21)3)36-13-11-26-27(18-36)33-31(41-20-24-9-7-12-35(24)5)34-29(26)37-14-15-38(25(17-37)16-32-4)30(40)22(2)19-39/h6,8-9,11-12,25-26H,7,10,13-22H2,1-2,4-5H3;6,8,10,23-24H,3,7,9,11-19H2,1-2,5H3;5,7,9-10,12,23-24H,6,8,11,13-20H2,1-2,4H3;6,8,10,24-25,39H,2,7,9,11-20H2,1,3,5H3/b12-8+;;12-10+;/t25-,26-;2*23-,24-;24-,25-/m0000/s1
• InChIKey: VBZIJOJSSBUBOH-SYPQJTRJSA-N
• XLogP: 14.25
• TPSA: 307.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 30
• Rotatable Bonds: 31
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2328.83
LogP ≤ 5	14.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	30

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-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-(hydroxymethyl)prop-2-en-1-one;(E)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-methoxybut-2-en-1-one;(E)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one;1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one?

The IUPAC name of 1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-(hydroxymethyl)prop-2-en-1-one;(E)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-methoxybut-2-en-1-one;(E)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one;1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one (CID 161256492) is 1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-(hydroxymethyl)prop-2-en-1-one;(E)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-methoxybut-2-en-1-one;(E)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one;1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one.

What is the SMILES notation for 1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-(hydroxymethyl)prop-2-en-1-one;(E)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-methoxybut-2-en-1-one;(E)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one;1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one?

The canonical SMILES for 1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-(hydroxymethyl)prop-2-en-1-one;(E)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-methoxybut-2-en-1-one;(E)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one;1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc(C)c2C)C3)CCN1C(=O)/C=C/C(F)(F)F.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc(C)c2C)C3)CCN1C(=O)/C=C/COC.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc(C)c2C)C3)CCN1C(=O)C(=C)C(F)(F)F.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc(C)c2C)C3)CCN1C(=O)C(=C)CO.

What is the InChIKey of 1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-(hydroxymethyl)prop-2-en-1-one;(E)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-methoxybut-2-en-1-one;(E)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one;1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one?

The InChIKey is VBZIJOJSSBUBOH-SYPQJTRJSA-N. The full InChI is InChI=1S/C32H43N7O3.2C31H38F3N7O2.C31H41N7O3/c1-23-9-6-11-29(24(23)2)37-15-13-27-28(21-37)34-32(42-22-25-10-7-14-36(25)4)35-31(27)38-16-17-39(26(20-38)19-33-3)30(40)12-8-18-41-5;1-20-8-6-10-27(21(20)2)39-13-11-25-26(18-39)36-30(43-19-23-9-7-12-38(23)5)37-28(25)40-14-15-41(24(17-40)16-35-4)29(42)22(3)31(32,33)34;1-21-7-5-9-27(22(21)2)39-14-11-25-26(19-39)36-30(43-20-23-8-6-13-38(23)4)37-29(25)40-15-16-41(24(18-40)17-35-3)28(42)10-12-31(32,33)34;1-21-8-6-10-28(23(21)3)36-13-11-26-27(18-36)33-31(41-20-24-9-7-12-35(24)5)34-29(26)37-14-15-38(25(17-37)16-32-4)30(40)22(2)19-39/h6,8-9,11-12,25-26H,7,10,13-22H2,1-2,4-5H3;6,8,10,23-24H,3,7,9,11-19H2,1-2,5H3;5,7,9-10,12,23-24H,6,8,11,13-20H2,1-2,4H3;6,8,10,24-25,39H,2,7,9,11-20H2,1,3,5H3/b12-8+;;12-10+;/t25-,26-;2*23-,24-;24-,25-/m0000/s1.

What are the key properties of 1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-(hydroxymethyl)prop-2-en-1-one;(E)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-methoxybut-2-en-1-one;(E)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one;1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one?

1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-(hydroxymethyl)prop-2-en-1-one;(E)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-methoxybut-2-en-1-one;(E)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one;1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one has a molecular weight of 2328.83 g/mol, XLogP of 14.25, 31 rotatable bonds, 1 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-(hydroxymethyl)prop-2-en-1-one;(E)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-methoxybut-2-en-1-one;(E)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one;1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one is sourced from PubChem (CID 161256492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).