2-[(2S)-4-[7-[3-[(5S)-5-[[7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-4-[(3S)-3-(cyanomethyl)-4-(4-hydroxybut-2-ynoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-pyrazol-1-ylbut-2-enoyl]piperazin-2-yl]acetonitrile

C104H116FN23O7 — CID 146610166

About 2-[(2S)-4-[7-[3-[(5S)-5-[[7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-4-[(3S)-3-(cyanomethyl)-4-(4-hydroxybut-2-ynoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-pyrazol-1-ylbut-2-enoyl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-[3-[(5S)-5-[[7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-4-[(3S)-3-(cyanomethyl)-4-(4-hydroxybut-2-ynoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-pyrazol-1-ylbut-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 146610166) has the molecular formula C104H116FN23O7 and a molecular weight of 1819.22 g/mol. Its IUPAC name is 2-[(2S)-4-[7-[3-[(5S)-5-[[7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-4-[(3S)-3-(cyanomethyl)-4-(4-hydroxybut-2-ynoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-pyrazol-1-ylbut-2-enoyl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-[3-[(5S)-5-[[7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-4-[(3S)-3-(cyanomethyl)-4-(4-hydroxybut-2-ynoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-pyrazol-1-ylbut-2-enoyl]piperazin-2-yl]acetonitrile
• PubChem CID: 146610166
• Molecular Formula: C104H116FN23O7
• Molecular Weight: 1819.22 g/mol
• Exact Mass: 1817.94
• IUPAC Name: 2-[(2S)-4-[7-[3-[(5S)-5-[[7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-4-[(3S)-3-(cyanomethyl)-4-(4-hydroxybut-2-ynoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-pyrazol-1-ylbut-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%11cccn%11)[C@@H](CC#N)C%10)C9)c9c(C)cccc9c8)CN7C)nc6N6CCN(C(=O)C#CCO)[C@@H](CC#N)C6)C5)c5c(C)cccc5c4)CN3C)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C104H116FN23O7/c1-67-16-8-19-71-20-11-24-90(95(67)71)119-40-30-84-87(61-119)110-103(115-100(84)124-45-48-128(101(132)70(4)105)80(60-124)29-35-108)134-65-82-52-76(56-117(82)6)75-51-73-22-10-18-69(3)97(73)92(55-75)121-42-32-86-89(63-121)112-104(114-99(86)123-44-47-127(79(59-123)28-34-107)94(131)26-14-49-129)135-66-83-53-77(57-118(83)7)74-50-72-21-9-17-68(2)96(72)91(54-74)120-41-31-85-88(62-120)111-102(133-64-81-23-12-37-116(81)5)113-98(85)122-43-46-126(78(58-122)27-33-106)93(130)25-13-38-125-39-15-36-109-125/h8-11,13,15-22,24-25,36,39,50-51,54-55,76-83,129H,4,12,23,27-32,37-38,40-49,52-53,56-66H2,1-3,5-7H3/b25-13+/t76?,77?,78-,79-,80-,81-,82-,83-/m0/s1
• InChIKey: MAABLKFNDZURDN-QQVRIEHBSA-N
• XLogP: 11.06
• TPSA: 304.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 27
• Rotatable Bonds: 24
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1819.22
LogP ≤ 5	11.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[7-[3-[(5S)-5-[[7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-4-[(3S)-3-(cyanomethyl)-4-(4-hydroxybut-2-ynoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-pyrazol-1-ylbut-2-enoyl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-[3-[(5S)-5-[[7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-4-[(3S)-3-(cyanomethyl)-4-(4-hydroxybut-2-ynoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-pyrazol-1-ylbut-2-enoyl]piperazin-2-yl]acetonitrile (CID 146610166) is 2-[(2S)-4-[7-[3-[(5S)-5-[[7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-4-[(3S)-3-(cyanomethyl)-4-(4-hydroxybut-2-ynoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-pyrazol-1-ylbut-2-enoyl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-[3-[(5S)-5-[[7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-4-[(3S)-3-(cyanomethyl)-4-(4-hydroxybut-2-ynoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-pyrazol-1-ylbut-2-enoyl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-[3-[(5S)-5-[[7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-4-[(3S)-3-(cyanomethyl)-4-(4-hydroxybut-2-ynoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-pyrazol-1-ylbut-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%11cccn%11)[C@@H](CC#N)C%10)C9)c9c(C)cccc9c8)CN7C)nc6N6CCN(C(=O)C#CCO)[C@@H](CC#N)C6)C5)c5c(C)cccc5c4)CN3C)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[7-[3-[(5S)-5-[[7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-4-[(3S)-3-(cyanomethyl)-4-(4-hydroxybut-2-ynoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-pyrazol-1-ylbut-2-enoyl]piperazin-2-yl]acetonitrile?

The InChIKey is MAABLKFNDZURDN-QQVRIEHBSA-N. The full InChI is InChI=1S/C104H116FN23O7/c1-67-16-8-19-71-20-11-24-90(95(67)71)119-40-30-84-87(61-119)110-103(115-100(84)124-45-48-128(101(132)70(4)105)80(60-124)29-35-108)134-65-82-52-76(56-117(82)6)75-51-73-22-10-18-69(3)97(73)92(55-75)121-42-32-86-89(63-121)112-104(114-99(86)123-44-47-127(79(59-123)28-34-107)94(131)26-14-49-129)135-66-83-53-77(57-118(83)7)74-50-72-21-9-17-68(2)96(72)91(54-74)120-41-31-85-88(62-120)111-102(133-64-81-23-12-37-116(81)5)113-98(85)122-43-46-126(78(58-122)27-33-106)93(130)25-13-38-125-39-15-36-109-125/h8-11,13,15-22,24-25,36,39,50-51,54-55,76-83,129H,4,12,23,27-32,37-38,40-49,52-53,56-66H2,1-3,5-7H3/b25-13+/t76?,77?,78-,79-,80-,81-,82-,83-/m0/s1.

What are the key properties of 2-[(2S)-4-[7-[3-[(5S)-5-[[7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-4-[(3S)-3-(cyanomethyl)-4-(4-hydroxybut-2-ynoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-pyrazol-1-ylbut-2-enoyl]piperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-[3-[(5S)-5-[[7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-4-[(3S)-3-(cyanomethyl)-4-(4-hydroxybut-2-ynoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-pyrazol-1-ylbut-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 1819.22 g/mol, XLogP of 11.06, 24 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-[3-[(5S)-5-[[7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-4-[(3S)-3-(cyanomethyl)-4-(4-hydroxybut-2-ynoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-pyrazol-1-ylbut-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 146610166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).