2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]but-2-enoyl]piperazin-2-yl]acetonitrile

C64H84ClN13O9 — CID 176613343

About 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]but-2-enoyl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]but-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 176613343) has the molecular formula C64H84ClN13O9 and a molecular weight of 1214.91 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]but-2-enoyl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]but-2-enoyl]piperazin-2-yl]acetonitrile
• PubChem CID: 176613343
• Molecular Formula: C64H84ClN13O9
• Molecular Weight: 1214.91 g/mol
• Exact Mass: 1213.62
• IUPAC Name: 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]but-2-enoyl]piperazin-2-yl]acetonitrile
• SMILES: CCc1cnn2c(NCc3ccc(OCCOCCOCCOCCOCCOC/C=C/C(=O)N4CCN(c5nc(OC[C@@H]6CCCN6C)nc6c5CCN(c5cccc7cccc(Cl)c57)C6)C[C@@H]4CC#N)nc3)cc(N3CCCC[C@H]3CCO)nc12
• InChI: InChI=1S/C64H84ClN13O9/c1-3-48-43-69-78-57(40-58(71-62(48)78)76-24-5-4-12-50(76)21-28-79)67-41-47-17-18-59(68-42-47)86-39-38-85-37-36-84-35-34-83-33-32-82-31-30-81-29-9-16-60(80)77-27-26-75(44-51(77)19-22-66)63-53-20-25-74(56-15-7-11-49-10-6-14-54(65)61(49)56)45-55(53)70-64(72-63)87-46-52-13-8-23-73(52)2/h6-7,9-11,14-18,40,42-43,50-52,67,79H,3-5,8,12-13,19-21,23-39,41,44-46H2,1-2H3/b16-9+/t50-,51-,52-/m0/s1
• InChIKey: UKKAEADPTBLQIU-HKADPFORSA-N
• XLogP: 7.32
• TPSA: 222.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 32
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1214.91
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]but-2-enoyl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]but-2-enoyl]piperazin-2-yl]acetonitrile (CID 176613343) is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]but-2-enoyl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]but-2-enoyl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]but-2-enoyl]piperazin-2-yl]acetonitrile is CCc1cnn2c(NCc3ccc(OCCOCCOCCOCCOCCOC/C=C/C(=O)N4CCN(c5nc(OC[C@@H]6CCCN6C)nc6c5CCN(c5cccc7cccc(Cl)c57)C6)C[C@@H]4CC#N)nc3)cc(N3CCCC[C@H]3CCO)nc12.

What is the InChIKey of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]but-2-enoyl]piperazin-2-yl]acetonitrile?

The InChIKey is UKKAEADPTBLQIU-HKADPFORSA-N. The full InChI is InChI=1S/C64H84ClN13O9/c1-3-48-43-69-78-57(40-58(71-62(48)78)76-24-5-4-12-50(76)21-28-79)67-41-47-17-18-59(68-42-47)86-39-38-85-37-36-84-35-34-83-33-32-82-31-30-81-29-9-16-60(80)77-27-26-75(44-51(77)19-22-66)63-53-20-25-74(56-15-7-11-49-10-6-14-54(65)61(49)56)45-55(53)70-64(72-63)87-46-52-13-8-23-73(52)2/h6-7,9-11,14-18,40,42-43,50-52,67,79H,3-5,8,12-13,19-21,23-39,41,44-46H2,1-2H3/b16-9+/t50-,51-,52-/m0/s1.

What are the key properties of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]but-2-enoyl]piperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]but-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 1214.91 g/mol, XLogP of 7.32, 32 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]but-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 176613343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).