2-[(2S)-4-[2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-2-[[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-fluoro-4-(trifluoromethyl)phenyl]-1-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C65H77F4N15O6 — CID 146531134

About 2-[(2S)-4-[2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-2-[[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-fluoro-4-(trifluoromethyl)phenyl]-1-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-2-[[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-fluoro-4-(trifluoromethyl)phenyl]-1-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 146531134) has the molecular formula C65H77F4N15O6 and a molecular weight of 1240.42 g/mol. Its IUPAC name is 2-[(2S)-4-[2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-2-[[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-fluoro-4-(trifluoromethyl)phenyl]-1-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-2-[[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-fluoro-4-(trifluoromethyl)phenyl]-1-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 146531134
• Molecular Formula: C65H77F4N15O6
• Molecular Weight: 1240.42 g/mol
• Exact Mass: 1239.61
• IUPAC Name: 2-[(2S)-4-[2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-2-[[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-fluoro-4-(trifluoromethyl)phenyl]-1-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CC(c4cc(F)c(C(F)(F)F)c(N5CCc6c(nc(OC[C@@H]7C[C@@H](O)CN7C)nc6N6CCN(C(=O)/C=C/CN(C)C)[C@@H](CC#N)C6)C5)c4)CN3CCO)nc3c2CCN(c2cccc4ccccc24)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C65H77F4N15O6/c1-5-58(87)83-26-24-81(35-45(83)15-19-70)61-51-17-22-79(56-13-8-11-42-10-6-7-12-50(42)56)38-54(51)72-64(75-61)90-41-48-30-44(34-78(48)28-29-85)43-31-53(66)60(65(67,68)69)57(32-43)80-23-18-52-55(39-80)73-63(89-40-47-33-49(86)37-77(47)4)74-62(52)82-25-27-84(46(36-82)16-20-71)59(88)14-9-21-76(2)3/h5-14,31-32,44-49,85-86H,1,15-18,21-30,33-41H2,2-4H3/b14-9+/t44?,45-,46-,47-,48-,49+/m0/s1
• InChIKey: VDVMCNCUNFZBTA-SDLXBXEXSA-N
• XLogP: 5.54
• TPSA: 221.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1240.42
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-2-[[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-fluoro-4-(trifluoromethyl)phenyl]-1-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-2-[[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-fluoro-4-(trifluoromethyl)phenyl]-1-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 146531134) is 2-[(2S)-4-[2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-2-[[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-fluoro-4-(trifluoromethyl)phenyl]-1-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-2-[[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-fluoro-4-(trifluoromethyl)phenyl]-1-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-2-[[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-fluoro-4-(trifluoromethyl)phenyl]-1-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CC(c4cc(F)c(C(F)(F)F)c(N5CCc6c(nc(OC[C@@H]7C[C@@H](O)CN7C)nc6N6CCN(C(=O)/C=C/CN(C)C)[C@@H](CC#N)C6)C5)c4)CN3CCO)nc3c2CCN(c2cccc4ccccc24)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-2-[[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-fluoro-4-(trifluoromethyl)phenyl]-1-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is VDVMCNCUNFZBTA-SDLXBXEXSA-N. The full InChI is InChI=1S/C65H77F4N15O6/c1-5-58(87)83-26-24-81(35-45(83)15-19-70)61-51-17-22-79(56-13-8-11-42-10-6-7-12-50(42)56)38-54(51)72-64(75-61)90-41-48-30-44(34-78(48)28-29-85)43-31-53(66)60(65(67,68)69)57(32-43)80-23-18-52-55(39-80)73-63(89-40-47-33-49(86)37-77(47)4)74-62(52)82-25-27-84(46(36-82)16-20-71)59(88)14-9-21-76(2)3/h5-14,31-32,44-49,85-86H,1,15-18,21-30,33-41H2,2-4H3/b14-9+/t44?,45-,46-,47-,48-,49+/m0/s1.

What are the key properties of 2-[(2S)-4-[2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-2-[[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-fluoro-4-(trifluoromethyl)phenyl]-1-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[(2S)-4-[2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-2-[[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-fluoro-4-(trifluoromethyl)phenyl]-1-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 1240.42 g/mol, XLogP of 5.54, 19 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-2-[[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-fluoro-4-(trifluoromethyl)phenyl]-1-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 146531134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).