2-[(2S)-4-[7-[8-chloro-3-[(5S)-5-[[7-[8-chloro-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-methylpyrrolidin-3-yl]naphthalen-1-yl]-4-[(3S)-3-(cyanomethyl)-4-[(E)-4-fluorobut-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoropyrrolidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile

C102H112Cl3F3N22O6 — CID 146478321

About 2-[(2S)-4-[7-[8-chloro-3-[(5S)-5-[[7-[8-chloro-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-methylpyrrolidin-3-yl]naphthalen-1-yl]-4-[(3S)-3-(cyanomethyl)-4-[(E)-4-fluorobut-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoropyrrolidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-[8-chloro-3-[(5S)-5-[[7-[8-chloro-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-methylpyrrolidin-3-yl]naphthalen-1-yl]-4-[(3S)-3-(cyanomethyl)-4-[(E)-4-fluorobut-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoropyrrolidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 146478321) has the molecular formula C102H112Cl3F3N22O6 and a molecular weight of 1905.52 g/mol. Its IUPAC name is 2-[(2S)-4-[7-[8-chloro-3-[(5S)-5-[[7-[8-chloro-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-methylpyrrolidin-3-yl]naphthalen-1-yl]-4-[(3S)-3-(cyanomethyl)-4-[(E)-4-fluorobut-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoropyrrolidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-[8-chloro-3-[(5S)-5-[[7-[8-chloro-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-methylpyrrolidin-3-yl]naphthalen-1-yl]-4-[(3S)-3-(cyanomethyl)-4-[(E)-4-fluorobut-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoropyrrolidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile
• PubChem CID: 146478321
• Molecular Formula: C102H112Cl3F3N22O6
• Molecular Weight: 1905.52 g/mol
• Exact Mass: 1902.82
• IUPAC Name: 2-[(2S)-4-[7-[8-chloro-3-[(5S)-5-[[7-[8-chloro-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-methylpyrrolidin-3-yl]naphthalen-1-yl]-4-[(3S)-3-(cyanomethyl)-4-[(E)-4-fluorobut-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoropyrrolidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CC(c4cc(N5CCc6c(nc(OC[C@@H]7CC(c8cc(N9CCc%10c(nc(OC[C@@H]%11CCCN%11C)nc%10N%10CCN(C(=O)/C=C/CN%11CCC(F)C%11)[C@@H](CC#N)C%10)C9)c9c(Cl)cccc9c8)CN7C)nc6N6CCN(C(=O)/C=C/CF)[C@@H](CC#N)C6)C5)c5c(Cl)cccc5c4)CN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C102H112Cl3F3N22O6/c1-64(107)99(133)130-45-42-127(57-75(130)25-33-111)98-79-27-37-122(88-20-8-13-65-12-5-17-82(103)93(65)88)58-85(79)112-101(117-98)135-62-77-48-70(52-119(77)3)69-47-67-15-7-19-84(105)95(67)90(51-69)124-39-29-81-87(60-124)114-102(116-97(81)125-40-43-128(73(55-125)23-31-109)91(131)21-9-30-106)136-63-78-49-71(53-120(78)4)68-46-66-14-6-18-83(104)94(66)89(50-68)123-38-28-80-86(59-123)113-100(134-61-76-16-10-34-118(76)2)115-96(80)126-41-44-129(74(56-126)24-32-110)92(132)22-11-35-121-36-26-72(108)54-121/h5-9,11-15,17-22,46-47,50-51,70-78H,1,10,16,23-30,34-45,48-49,52-63H2,2-4H3/b21-9+,22-11+/t70?,71?,72?,73-,74-,75-,76-,77-,78-/m0/s1
• InChIKey: JMAFVNBURVYIAV-GZSRLCSJSA-N
• XLogP: 13.77
• TPSA: 269.73 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 26
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1905.52
LogP ≤ 5	13.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

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-[8-chloro-3-[(5S)-5-[[7-[8-chloro-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-methylpyrrolidin-3-yl]naphthalen-1-yl]-4-[(3S)-3-(cyanomethyl)-4-[(E)-4-fluorobut-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoropyrrolidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-[8-chloro-3-[(5S)-5-[[7-[8-chloro-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-methylpyrrolidin-3-yl]naphthalen-1-yl]-4-[(3S)-3-(cyanomethyl)-4-[(E)-4-fluorobut-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoropyrrolidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile (CID 146478321) is 2-[(2S)-4-[7-[8-chloro-3-[(5S)-5-[[7-[8-chloro-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-methylpyrrolidin-3-yl]naphthalen-1-yl]-4-[(3S)-3-(cyanomethyl)-4-[(E)-4-fluorobut-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoropyrrolidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-[8-chloro-3-[(5S)-5-[[7-[8-chloro-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-methylpyrrolidin-3-yl]naphthalen-1-yl]-4-[(3S)-3-(cyanomethyl)-4-[(E)-4-fluorobut-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoropyrrolidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-[8-chloro-3-[(5S)-5-[[7-[8-chloro-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-methylpyrrolidin-3-yl]naphthalen-1-yl]-4-[(3S)-3-(cyanomethyl)-4-[(E)-4-fluorobut-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoropyrrolidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CC(c4cc(N5CCc6c(nc(OC[C@@H]7CC(c8cc(N9CCc%10c(nc(OC[C@@H]%11CCCN%11C)nc%10N%10CCN(C(=O)/C=C/CN%11CCC(F)C%11)[C@@H](CC#N)C%10)C9)c9c(Cl)cccc9c8)CN7C)nc6N6CCN(C(=O)/C=C/CF)[C@@H](CC#N)C6)C5)c5c(Cl)cccc5c4)CN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[7-[8-chloro-3-[(5S)-5-[[7-[8-chloro-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-methylpyrrolidin-3-yl]naphthalen-1-yl]-4-[(3S)-3-(cyanomethyl)-4-[(E)-4-fluorobut-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoropyrrolidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile?

The InChIKey is JMAFVNBURVYIAV-GZSRLCSJSA-N. The full InChI is InChI=1S/C102H112Cl3F3N22O6/c1-64(107)99(133)130-45-42-127(57-75(130)25-33-111)98-79-27-37-122(88-20-8-13-65-12-5-17-82(103)93(65)88)58-85(79)112-101(117-98)135-62-77-48-70(52-119(77)3)69-47-67-15-7-19-84(105)95(67)90(51-69)124-39-29-81-87(60-124)114-102(116-97(81)125-40-43-128(73(55-125)23-31-109)91(131)21-9-30-106)136-63-78-49-71(53-120(78)4)68-46-66-14-6-18-83(104)94(66)89(50-68)123-38-28-80-86(59-123)113-100(134-61-76-16-10-34-118(76)2)115-96(80)126-41-44-129(74(56-126)24-32-110)92(132)22-11-35-121-36-26-72(108)54-121/h5-9,11-15,17-22,46-47,50-51,70-78H,1,10,16,23-30,34-45,48-49,52-63H2,2-4H3/b21-9+,22-11+/t70?,71?,72?,73-,74-,75-,76-,77-,78-/m0/s1.

What are the key properties of 2-[(2S)-4-[7-[8-chloro-3-[(5S)-5-[[7-[8-chloro-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-methylpyrrolidin-3-yl]naphthalen-1-yl]-4-[(3S)-3-(cyanomethyl)-4-[(E)-4-fluorobut-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoropyrrolidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-[8-chloro-3-[(5S)-5-[[7-[8-chloro-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-methylpyrrolidin-3-yl]naphthalen-1-yl]-4-[(3S)-3-(cyanomethyl)-4-[(E)-4-fluorobut-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoropyrrolidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 1905.52 g/mol, XLogP of 13.77, 26 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-[8-chloro-3-[(5S)-5-[[7-[8-chloro-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-methylpyrrolidin-3-yl]naphthalen-1-yl]-4-[(3S)-3-(cyanomethyl)-4-[(E)-4-fluorobut-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoropyrrolidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 146478321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).