2-[4-[7-[5-fluoro-2-(trifluoromethoxy)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;1-[2-(isocyanomethyl)-4-[2-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(3R)-1-methylpiperidin-3-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(3S)-1-methylpiperidin-3-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C128H150F4N28O10 — CID 161012857

About 2-[4-[7-[5-fluoro-2-(trifluoromethoxy)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;1-[2-(isocyanomethyl)-4-[2-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(3R)-1-methylpiperidin-3-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(3S)-1-methylpiperidin-3-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

2-[4-[7-[5-fluoro-2-(trifluoromethoxy)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;1-[2-(isocyanomethyl)-4-[2-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(3R)-1-methylpiperidin-3-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(3S)-1-methylpiperidin-3-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 161012857) has the molecular formula C128H150F4N28O10 and a molecular weight of 2316.79 g/mol. Its IUPAC name is 2-[4-[7-[5-fluoro-2-(trifluoromethoxy)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;1-[2-(isocyanomethyl)-4-[2-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(3R)-1-methylpiperidin-3-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(3S)-1-methylpiperidin-3-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 2-[4-[7-[5-fluoro-2-(trifluoromethoxy)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;1-[2-(isocyanomethyl)-4-[2-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(3R)-1-methylpiperidin-3-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(3S)-1-methylpiperidin-3-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 161012857
• Molecular Formula: C128H150F4N28O10
• Molecular Weight: 2316.79 g/mol
• Exact Mass: 2315.20
• IUPAC Name: 2-[4-[7-[5-fluoro-2-(trifluoromethoxy)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;1-[2-(isocyanomethyl)-4-[2-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(3R)-1-methylpiperidin-3-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(3S)-1-methylpiperidin-3-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cc(F)ccc2OC(F)(F)F)C3)CC1CC#N.[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN(C)C3)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)C=C.[C-]#[N+]CC1CN(c2nc(OC[C@@H]3C[C@H](OC)CN3C)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)C=C.[C-]#[N+]CC1CN(c2nc(OC[C@H]3CCCN(C)C3)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)C=C
• InChI: InChI=1S/C33H39N7O3.2C33H39N7O2.C29H33F4N7O3/c1-5-31(41)40-16-15-39(19-25(40)18-34-2)32-28-13-14-38(30-12-8-10-23-9-6-7-11-27(23)30)21-29(28)35-33(36-32)43-22-24-17-26(42-4)20-37(24)3;2*1-4-31(41)40-18-17-39(21-26(40)19-34-2)32-28-14-16-38(30-13-7-11-25-10-5-6-12-27(25)30)22-29(28)35-33(36-32)42-23-24-9-8-15-37(3)20-24;1-3-26(41)40-14-13-39(16-20(40)8-10-34)27-22-9-12-38(24-15-19(30)6-7-25(24)43-29(31,32)33)17-23(22)35-28(36-27)42-18-21-5-4-11-37(21)2/h5-12,24-26H,1,13-22H2,3-4H3;2*4-7,10-13,24,26H,1,8-9,14-23H2,3H3;3,6-7,15,20-21H,1,4-5,8-9,11-14,16-18H2,2H3/t24-,25?,26-;2*24-,26?;20?,21-/m0100/s1
• InChIKey: TXIVHYWUYXZTDH-GEAOGEFWSA-N
• XLogP: 15.15
• TPSA: 315.49 Ų
• H-Bond Acceptors: 31
• Rotatable Bonds: 30
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2316.79
LogP ≤ 5	15.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	31

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 2-[4-[7-[5-fluoro-2-(trifluoromethoxy)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;1-[2-(isocyanomethyl)-4-[2-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(3R)-1-methylpiperidin-3-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(3S)-1-methylpiperidin-3-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 2-[4-[7-[5-fluoro-2-(trifluoromethoxy)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;1-[2-(isocyanomethyl)-4-[2-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(3R)-1-methylpiperidin-3-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(3S)-1-methylpiperidin-3-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 161012857) is 2-[4-[7-[5-fluoro-2-(trifluoromethoxy)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;1-[2-(isocyanomethyl)-4-[2-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(3R)-1-methylpiperidin-3-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(3S)-1-methylpiperidin-3-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 2-[4-[7-[5-fluoro-2-(trifluoromethoxy)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;1-[2-(isocyanomethyl)-4-[2-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(3R)-1-methylpiperidin-3-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(3S)-1-methylpiperidin-3-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 2-[4-[7-[5-fluoro-2-(trifluoromethoxy)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;1-[2-(isocyanomethyl)-4-[2-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(3R)-1-methylpiperidin-3-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(3S)-1-methylpiperidin-3-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cc(F)ccc2OC(F)(F)F)C3)CC1CC#N.[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN(C)C3)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)C=C.[C-]#[N+]CC1CN(c2nc(OC[C@@H]3C[C@H](OC)CN3C)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)C=C.[C-]#[N+]CC1CN(c2nc(OC[C@H]3CCCN(C)C3)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)C=C.

What is the InChIKey of 2-[4-[7-[5-fluoro-2-(trifluoromethoxy)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;1-[2-(isocyanomethyl)-4-[2-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(3R)-1-methylpiperidin-3-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(3S)-1-methylpiperidin-3-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is TXIVHYWUYXZTDH-GEAOGEFWSA-N. The full InChI is InChI=1S/C33H39N7O3.2C33H39N7O2.C29H33F4N7O3/c1-5-31(41)40-16-15-39(19-25(40)18-34-2)32-28-13-14-38(30-12-8-10-23-9-6-7-11-27(23)30)21-29(28)35-33(36-32)43-22-24-17-26(42-4)20-37(24)3;2*1-4-31(41)40-18-17-39(21-26(40)19-34-2)32-28-14-16-38(30-13-7-11-25-10-5-6-12-27(25)30)22-29(28)35-33(36-32)42-23-24-9-8-15-37(3)20-24;1-3-26(41)40-14-13-39(16-20(40)8-10-34)27-22-9-12-38(24-15-19(30)6-7-25(24)43-29(31,32)33)17-23(22)35-28(36-27)42-18-21-5-4-11-37(21)2/h5-12,24-26H,1,13-22H2,3-4H3;2*4-7,10-13,24,26H,1,8-9,14-23H2,3H3;3,6-7,15,20-21H,1,4-5,8-9,11-14,16-18H2,2H3/t24-,25?,26-;2*24-,26?;20?,21-/m0100/s1.

What are the key properties of 2-[4-[7-[5-fluoro-2-(trifluoromethoxy)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;1-[2-(isocyanomethyl)-4-[2-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(3R)-1-methylpiperidin-3-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(3S)-1-methylpiperidin-3-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

2-[4-[7-[5-fluoro-2-(trifluoromethoxy)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;1-[2-(isocyanomethyl)-4-[2-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(3R)-1-methylpiperidin-3-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(3S)-1-methylpiperidin-3-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 2316.79 g/mol, XLogP of 15.15, 30 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-[5-fluoro-2-(trifluoromethoxy)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;1-[2-(isocyanomethyl)-4-[2-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(3R)-1-methylpiperidin-3-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(3S)-1-methylpiperidin-3-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 161012857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).