2-[(2S)-4-[7-[3-[(5S)-5-[[7-[4-[(6R)-6-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpiperidin-3-yl]naphthalen-1-yl]-4-[(3S)-3-(2-methoxyethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-(trifluoromethyl)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile

C99H115F3N20O7 — CID 146517236

About 2-[(2S)-4-[7-[3-[(5S)-5-[[7-[4-[(6R)-6-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpiperidin-3-yl]naphthalen-1-yl]-4-[(3S)-3-(2-methoxyethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-(trifluoromethyl)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-[3-[(5S)-5-[[7-[4-[(6R)-6-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpiperidin-3-yl]naphthalen-1-yl]-4-[(3S)-3-(2-methoxyethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-(trifluoromethyl)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile (PubChem CID 146517236) has the molecular formula C99H115F3N20O7 and a molecular weight of 1754.14 g/mol. Its IUPAC name is 2-[(2S)-4-[7-[3-[(5S)-5-[[7-[4-[(6R)-6-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpiperidin-3-yl]naphthalen-1-yl]-4-[(3S)-3-(2-methoxyethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-(trifluoromethyl)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-[3-[(5S)-5-[[7-[4-[(6R)-6-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpiperidin-3-yl]naphthalen-1-yl]-4-[(3S)-3-(2-methoxyethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-(trifluoromethyl)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile
• PubChem CID: 146517236
• Molecular Formula: C99H115F3N20O7
• Molecular Weight: 1754.14 g/mol
• Exact Mass: 1752.92
• IUPAC Name: 2-[(2S)-4-[7-[3-[(5S)-5-[[7-[4-[(6R)-6-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpiperidin-3-yl]naphthalen-1-yl]-4-[(3S)-3-(2-methoxyethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-(trifluoromethyl)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@H]3CCC(c4ccc(N5CCc6c(nc(OC[C@@H]7CC(c8cc(N9CCc%10c(nc(OC[C@@H]%11CCCN%11C)nc%10N%10CCN(C(O)C=C)[C@@H](CC#N)C%10)C9)c9c(C(F)(F)F)cccc9c8)CN7C)nc6N6CCN(C(=O)C=C)[C@@H](CCOC)C6)C5)c5ccccc45)CN3C)nc3c2CCN(c2cccc4ccccc24)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C99H115F3N20O7/c1-8-89(123)120-46-43-117(55-69(120)31-37-103)93-79-33-40-114(86-26-16-19-64-18-11-12-22-76(64)86)58-83(79)105-97(109-93)128-62-73-28-27-66(53-112(73)5)75-29-30-87(78-24-14-13-23-77(75)78)115-41-34-80-84(59-115)106-98(110-95(80)119-45-48-122(91(125)10-3)71(57-119)36-49-126-7)129-63-74-51-68(54-113(74)6)67-50-65-20-15-25-82(99(100,101)102)92(65)88(52-67)116-42-35-81-85(60-116)107-96(127-61-72-21-17-39-111(72)4)108-94(81)118-44-47-121(90(124)9-2)70(56-118)32-38-104/h8-16,18-20,22-26,29-30,50,52,66,68-74,90,124H,1-3,17,21,27-28,31-36,39-49,51,53-63H2,4-7H3/t66?,68?,69-,70-,71-,72-,73+,74-,90?/m0/s1
• InChIKey: XKJPSZVXSUAZKN-HUDHIYHASA-N
• XLogP: 12.08
• TPSA: 255.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 25
• Rotatable Bonds: 26
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1754.14
LogP ≤ 5	12.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-[4-[(6R)-6-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpiperidin-3-yl]naphthalen-1-yl]-4-[(3S)-3-(2-methoxyethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-(trifluoromethyl)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-[3-[(5S)-5-[[7-[4-[(6R)-6-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpiperidin-3-yl]naphthalen-1-yl]-4-[(3S)-3-(2-methoxyethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-(trifluoromethyl)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile (CID 146517236) is 2-[(2S)-4-[7-[3-[(5S)-5-[[7-[4-[(6R)-6-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpiperidin-3-yl]naphthalen-1-yl]-4-[(3S)-3-(2-methoxyethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-(trifluoromethyl)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-[3-[(5S)-5-[[7-[4-[(6R)-6-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpiperidin-3-yl]naphthalen-1-yl]-4-[(3S)-3-(2-methoxyethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-(trifluoromethyl)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-[3-[(5S)-5-[[7-[4-[(6R)-6-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpiperidin-3-yl]naphthalen-1-yl]-4-[(3S)-3-(2-methoxyethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-(trifluoromethyl)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OC[C@H]3CCC(c4ccc(N5CCc6c(nc(OC[C@@H]7CC(c8cc(N9CCc%10c(nc(OC[C@@H]%11CCCN%11C)nc%10N%10CCN(C(O)C=C)[C@@H](CC#N)C%10)C9)c9c(C(F)(F)F)cccc9c8)CN7C)nc6N6CCN(C(=O)C=C)[C@@H](CCOC)C6)C5)c5ccccc45)CN3C)nc3c2CCN(c2cccc4ccccc24)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[7-[3-[(5S)-5-[[7-[4-[(6R)-6-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpiperidin-3-yl]naphthalen-1-yl]-4-[(3S)-3-(2-methoxyethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-(trifluoromethyl)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile?

The InChIKey is XKJPSZVXSUAZKN-HUDHIYHASA-N. The full InChI is InChI=1S/C99H115F3N20O7/c1-8-89(123)120-46-43-117(55-69(120)31-37-103)93-79-33-40-114(86-26-16-19-64-18-11-12-22-76(64)86)58-83(79)105-97(109-93)128-62-73-28-27-66(53-112(73)5)75-29-30-87(78-24-14-13-23-77(75)78)115-41-34-80-84(59-115)106-98(110-95(80)119-45-48-122(91(125)10-3)71(57-119)36-49-126-7)129-63-74-51-68(54-113(74)6)67-50-65-20-15-25-82(99(100,101)102)92(65)88(52-67)116-42-35-81-85(60-116)107-96(127-61-72-21-17-39-111(72)4)108-94(81)118-44-47-121(90(124)9-2)70(56-118)32-38-104/h8-16,18-20,22-26,29-30,50,52,66,68-74,90,124H,1-3,17,21,27-28,31-36,39-49,51,53-63H2,4-7H3/t66?,68?,69-,70-,71-,72-,73+,74-,90?/m0/s1.

What are the key properties of 2-[(2S)-4-[7-[3-[(5S)-5-[[7-[4-[(6R)-6-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpiperidin-3-yl]naphthalen-1-yl]-4-[(3S)-3-(2-methoxyethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-(trifluoromethyl)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-[3-[(5S)-5-[[7-[4-[(6R)-6-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpiperidin-3-yl]naphthalen-1-yl]-4-[(3S)-3-(2-methoxyethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-(trifluoromethyl)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile has a molecular weight of 1754.14 g/mol, XLogP of 12.08, 26 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-[3-[(5S)-5-[[7-[4-[(6R)-6-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpiperidin-3-yl]naphthalen-1-yl]-4-[(3S)-3-(2-methoxyethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-(trifluoromethyl)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 146517236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).