2-[(2S)-4-[7-[3-[(5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-(2-fluoroethyl)pyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoro-1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile

C66H74ClF3N14O3S — CID 146531021

About 2-[(2S)-4-[7-[3-[(5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-(2-fluoroethyl)pyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoro-1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-[3-[(5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-(2-fluoroethyl)pyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoro-1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile (PubChem CID 146531021) has the molecular formula C66H74ClF3N14O3S and a molecular weight of 1235.93 g/mol. Its IUPAC name is 2-[(2S)-4-[7-[3-[(5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-(2-fluoroethyl)pyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoro-1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-[3-[(5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-(2-fluoroethyl)pyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoro-1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile
• PubChem CID: 146531021
• Molecular Formula: C66H74ClF3N14O3S
• Molecular Weight: 1235.93 g/mol
• Exact Mass: 1234.54
• IUPAC Name: 2-[(2S)-4-[7-[3-[(5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-(2-fluoroethyl)pyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoro-1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CC(c4cc(N5CCc6c(nc(SC[C@@H]7CCCN7C)nc6N6CCN(C(O)C(=C)F)[C@@H](CC#N)C6)C5)c5c(C)cccc5c4)CN3CCF)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C66H74ClF3N14O3S/c1-41-9-5-12-45-31-46(33-58(59(41)45)80-25-19-53-56(38-80)74-66(88-40-50-13-8-23-77(50)4)76-62(53)82-28-30-84(64(86)43(3)70)49(36-82)17-22-72)47-32-51(78(34-47)26-20-68)39-87-65-73-55-37-79(57-15-7-11-44-10-6-14-54(67)60(44)57)24-18-52(55)61(75-65)81-27-29-83(63(85)42(2)69)48(35-81)16-21-71/h5-7,9-12,14-15,31,33,47-51,64,86H,2-3,8,13,16-20,23-30,32,34-40H2,1,4H3/t47?,48-,49-,50-,51-,64?/m0/s1
• InChIKey: RDGIEJFFVFZOFF-VESNTIKPSA-N
• XLogP: 9.67
• TPSA: 171.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1235.93
LogP ≤ 5	9.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

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-[7-[3-[(5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-(2-fluoroethyl)pyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoro-1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-[3-[(5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-(2-fluoroethyl)pyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoro-1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile (CID 146531021) is 2-[(2S)-4-[7-[3-[(5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-(2-fluoroethyl)pyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoro-1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-[3-[(5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-(2-fluoroethyl)pyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoro-1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-[3-[(5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-(2-fluoroethyl)pyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoro-1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CC(c4cc(N5CCc6c(nc(SC[C@@H]7CCCN7C)nc6N6CCN(C(O)C(=C)F)[C@@H](CC#N)C6)C5)c5c(C)cccc5c4)CN3CCF)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[7-[3-[(5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-(2-fluoroethyl)pyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoro-1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile?

The InChIKey is RDGIEJFFVFZOFF-VESNTIKPSA-N. The full InChI is InChI=1S/C66H74ClF3N14O3S/c1-41-9-5-12-45-31-46(33-58(59(41)45)80-25-19-53-56(38-80)74-66(88-40-50-13-8-23-77(50)4)76-62(53)82-28-30-84(64(86)43(3)70)49(36-82)17-22-72)47-32-51(78(34-47)26-20-68)39-87-65-73-55-37-79(57-15-7-11-44-10-6-14-54(67)60(44)57)24-18-52(55)61(75-65)81-27-29-83(63(85)42(2)69)48(35-81)16-21-71/h5-7,9-12,14-15,31,33,47-51,64,86H,2-3,8,13,16-20,23-30,32,34-40H2,1,4H3/t47?,48-,49-,50-,51-,64?/m0/s1.

What are the key properties of 2-[(2S)-4-[7-[3-[(5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-(2-fluoroethyl)pyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoro-1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-[3-[(5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-(2-fluoroethyl)pyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoro-1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile has a molecular weight of 1235.93 g/mol, XLogP of 9.67, 18 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-[3-[(5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-(2-fluoroethyl)pyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoro-1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 146531021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).