2-[(2S)-4-[7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4-difluorobut-2-enoyl]piperazin-1-yl]-7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[(E)-3-(1-methylpyrazol-4-yl)prop-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]-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)-3-pyridin-3-ylprop-2-enoyl]piperazin-2-yl]acetonitrile

C108H118F2N24O6 — CID 146478468

About 2-[(2S)-4-[7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4-difluorobut-2-enoyl]piperazin-1-yl]-7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[(E)-3-(1-methylpyrazol-4-yl)prop-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]-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)-3-pyridin-3-ylprop-2-enoyl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4-difluorobut-2-enoyl]piperazin-1-yl]-7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[(E)-3-(1-methylpyrazol-4-yl)prop-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]-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)-3-pyridin-3-ylprop-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 146478468) has the molecular formula C108H118F2N24O6 and a molecular weight of 1886.29 g/mol. Its IUPAC name is 2-[(2S)-4-[7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4-difluorobut-2-enoyl]piperazin-1-yl]-7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[(E)-3-(1-methylpyrazol-4-yl)prop-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]-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)-3-pyridin-3-ylprop-2-enoyl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4-difluorobut-2-enoyl]piperazin-1-yl]-7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[(E)-3-(1-methylpyrazol-4-yl)prop-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]-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)-3-pyridin-3-ylprop-2-enoyl]piperazin-2-yl]acetonitrile
• PubChem CID: 146478468
• Molecular Formula: C108H118F2N24O6
• Molecular Weight: 1886.29 g/mol
• Exact Mass: 1884.96
• IUPAC Name: 2-[(2S)-4-[7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4-difluorobut-2-enoyl]piperazin-1-yl]-7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[(E)-3-(1-methylpyrazol-4-yl)prop-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]-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)-3-pyridin-3-ylprop-2-enoyl]piperazin-2-yl]acetonitrile
• SMILES: Cc1cccc2cccc(N3CCc4c(nc(OC[C@@H]5CC(c6cc(N7CCc8c(nc(OC[C@@H]9CC(c%10cc(N%11CCc%12c(nc(OC[C@@H]%13CCCN%13C)nc%12N%12CCN(C(=O)/C=C/c%13cccnc%13)[C@@H](CC#N)C%12)C%11)c%11ccccc%11c%10)CN9C)nc8N8CCN(C(=O)/C=C/C(F)F)[C@@H](CC#N)C8)C7)c7c(C)cccc7c6)CN5C)nc4N4CCN(C(=O)/C=C/c5cnn(C)c5)[C@@H](CC#N)C4)C3)c12
• InChI: InChI=1S/C108H118F2N24O6/c1-70-14-9-18-74-19-11-23-94(101(70)74)126-41-33-88-91(64-126)116-107(120-103(88)129-45-48-133(82(62-129)31-37-112)99(136)28-25-73-57-115-125(6)58-73)139-69-86-53-80(60-124(86)5)78-51-76-20-10-15-71(2)102(76)96(55-78)128-43-35-90-93(66-128)118-108(121-105(90)131-46-49-134(83(63-131)32-38-113)100(137)29-26-97(109)110)140-68-85-52-79(59-123(85)4)77-50-75-17-7-8-22-87(75)95(54-77)127-42-34-89-92(65-127)117-106(138-67-84-21-13-40-122(84)3)119-104(89)130-44-47-132(81(61-130)30-36-111)98(135)27-24-72-16-12-39-114-56-72/h7-12,14-20,22-29,39,50-51,54-58,79-86,97H,13,21,30-35,40-49,52-53,59-69H2,1-6H3/b27-24+,28-25+,29-26+/t79?,80?,81-,82-,83-,84-,85-,86-/m0/s1
• InChIKey: YRJHAZIQGJLVRW-KZUJVULRSA-N
• XLogP: 13.20
• TPSA: 297.20 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 26
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1886.29
LogP ≤ 5	13.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

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-[[4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4-difluorobut-2-enoyl]piperazin-1-yl]-7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[(E)-3-(1-methylpyrazol-4-yl)prop-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]-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)-3-pyridin-3-ylprop-2-enoyl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4-difluorobut-2-enoyl]piperazin-1-yl]-7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[(E)-3-(1-methylpyrazol-4-yl)prop-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]-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)-3-pyridin-3-ylprop-2-enoyl]piperazin-2-yl]acetonitrile (CID 146478468) is 2-[(2S)-4-[7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4-difluorobut-2-enoyl]piperazin-1-yl]-7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[(E)-3-(1-methylpyrazol-4-yl)prop-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]-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)-3-pyridin-3-ylprop-2-enoyl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4-difluorobut-2-enoyl]piperazin-1-yl]-7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[(E)-3-(1-methylpyrazol-4-yl)prop-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]-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)-3-pyridin-3-ylprop-2-enoyl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4-difluorobut-2-enoyl]piperazin-1-yl]-7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[(E)-3-(1-methylpyrazol-4-yl)prop-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]-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)-3-pyridin-3-ylprop-2-enoyl]piperazin-2-yl]acetonitrile is Cc1cccc2cccc(N3CCc4c(nc(OC[C@@H]5CC(c6cc(N7CCc8c(nc(OC[C@@H]9CC(c%10cc(N%11CCc%12c(nc(OC[C@@H]%13CCCN%13C)nc%12N%12CCN(C(=O)/C=C/c%13cccnc%13)[C@@H](CC#N)C%12)C%11)c%11ccccc%11c%10)CN9C)nc8N8CCN(C(=O)/C=C/C(F)F)[C@@H](CC#N)C8)C7)c7c(C)cccc7c6)CN5C)nc4N4CCN(C(=O)/C=C/c5cnn(C)c5)[C@@H](CC#N)C4)C3)c12.

What is the InChIKey of 2-[(2S)-4-[7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4-difluorobut-2-enoyl]piperazin-1-yl]-7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[(E)-3-(1-methylpyrazol-4-yl)prop-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]-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)-3-pyridin-3-ylprop-2-enoyl]piperazin-2-yl]acetonitrile?

The InChIKey is YRJHAZIQGJLVRW-KZUJVULRSA-N. The full InChI is InChI=1S/C108H118F2N24O6/c1-70-14-9-18-74-19-11-23-94(101(70)74)126-41-33-88-91(64-126)116-107(120-103(88)129-45-48-133(82(62-129)31-37-112)99(136)28-25-73-57-115-125(6)58-73)139-69-86-53-80(60-124(86)5)78-51-76-20-10-15-71(2)102(76)96(55-78)128-43-35-90-93(66-128)118-108(121-105(90)131-46-49-134(83(63-131)32-38-113)100(137)29-26-97(109)110)140-68-85-52-79(59-123(85)4)77-50-75-17-7-8-22-87(75)95(54-77)127-42-34-89-92(65-127)117-106(138-67-84-21-13-40-122(84)3)119-104(89)130-44-47-132(81(61-130)30-36-111)98(135)27-24-72-16-12-39-114-56-72/h7-12,14-20,22-29,39,50-51,54-58,79-86,97H,13,21,30-35,40-49,52-53,59-69H2,1-6H3/b27-24+,28-25+,29-26+/t79?,80?,81-,82-,83-,84-,85-,86-/m0/s1.

What are the key properties of 2-[(2S)-4-[7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4-difluorobut-2-enoyl]piperazin-1-yl]-7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[(E)-3-(1-methylpyrazol-4-yl)prop-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]-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)-3-pyridin-3-ylprop-2-enoyl]piperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4-difluorobut-2-enoyl]piperazin-1-yl]-7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[(E)-3-(1-methylpyrazol-4-yl)prop-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]-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)-3-pyridin-3-ylprop-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 1886.29 g/mol, XLogP of 13.20, 26 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4-difluorobut-2-enoyl]piperazin-1-yl]-7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[(E)-3-(1-methylpyrazol-4-yl)prop-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]-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)-3-pyridin-3-ylprop-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 146478468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).