2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-[3-[2-[2,6-dibromo-4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]ethoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C51H49Br2ClFIN8O5 — CID 174220032

About 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-[3-[2-[2,6-dibromo-4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]ethoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-[3-[2-[2,6-dibromo-4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]ethoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 174220032) has the molecular formula C51H49Br2ClFIN8O5 and a molecular weight of 1195.17 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-[3-[2-[2,6-dibromo-4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]ethoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-[3-[2-[2,6-dibromo-4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]ethoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 174220032
• Molecular Formula: C51H49Br2ClFIN8O5
• Molecular Weight: 1195.17 g/mol
• Exact Mass: 1192.09
• IUPAC Name: 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-[3-[2-[2,6-dibromo-4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]ethoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3CCCOCCOc3c(Br)cc(C=C4C(=O)Nc5ccc(I)cc54)cc3Br)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C51H49Br2ClFIN8O5/c1-31(55)50(66)64-20-19-63(28-35(64)13-15-57)48-37-14-18-62(45-10-3-7-33-6-2-9-42(54)46(33)45)29-44(37)59-51(60-48)69-30-36-8-4-16-61(36)17-5-21-67-22-23-68-47-40(52)25-32(26-41(47)53)24-39-38-27-34(56)11-12-43(38)58-49(39)65/h2-3,6-7,9-12,24-27,35-36H,1,4-5,8,13-14,16-23,28-30H2,(H,58,65)/t35-,36-/m0/s1
• InChIKey: YCCPAWCLPZOOLI-ZPGRZCPFSA-N
• XLogP: 10.21
• TPSA: 136.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1195.17
LogP ≤ 5	10.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-[3-[2-[2,6-dibromo-4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]ethoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-[3-[2-[2,6-dibromo-4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]ethoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 174220032) is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-[3-[2-[2,6-dibromo-4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]ethoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-[3-[2-[2,6-dibromo-4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]ethoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-[3-[2-[2,6-dibromo-4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]ethoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3CCCOCCOc3c(Br)cc(C=C4C(=O)Nc5ccc(I)cc54)cc3Br)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-[3-[2-[2,6-dibromo-4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]ethoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The InChIKey is YCCPAWCLPZOOLI-ZPGRZCPFSA-N. The full InChI is InChI=1S/C51H49Br2ClFIN8O5/c1-31(55)50(66)64-20-19-63(28-35(64)13-15-57)48-37-14-18-62(45-10-3-7-33-6-2-9-42(54)46(33)45)29-44(37)59-51(60-48)69-30-36-8-4-16-61(36)17-5-21-67-22-23-68-47-40(52)25-32(26-41(47)53)24-39-38-27-34(56)11-12-43(38)58-49(39)65/h2-3,6-7,9-12,24-27,35-36H,1,4-5,8,13-14,16-23,28-30H2,(H,58,65)/t35-,36-/m0/s1.

What are the key properties of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-[3-[2-[2,6-dibromo-4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]ethoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-[3-[2-[2,6-dibromo-4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]ethoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 1195.17 g/mol, XLogP of 10.21, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-[3-[2-[2,6-dibromo-4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]ethoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 174220032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).