2-[(2S)-4-[7-[3-[(5S)-5-[[7-[4-[(5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-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-[2-(trifluoromethyl)prop-2-enoyl]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-[(2E)-4-[(Z)-prop-1-enyl]iminohexa-2,5-dienoyl]piperazin-2-yl]acetonitrile

C106H115ClF6N22O6 — CID 146517174

About 2-[(2S)-4-[7-[3-[(5S)-5-[[7-[4-[(5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-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-[2-(trifluoromethyl)prop-2-enoyl]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-[(2E)-4-[(Z)-prop-1-enyl]iminohexa-2,5-dienoyl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-[3-[(5S)-5-[[7-[4-[(5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-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-[2-(trifluoromethyl)prop-2-enoyl]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-[(2E)-4-[(Z)-prop-1-enyl]iminohexa-2,5-dienoyl]piperazin-2-yl]acetonitrile (PubChem CID 146517174) has the molecular formula C106H115ClF6N22O6 and a molecular weight of 1942.67 g/mol. Its IUPAC name is 2-[(2S)-4-[7-[3-[(5S)-5-[[7-[4-[(5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-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-[2-(trifluoromethyl)prop-2-enoyl]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-[(2E)-4-[(Z)-prop-1-enyl]iminohexa-2,5-dienoyl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-[3-[(5S)-5-[[7-[4-[(5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-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-[2-(trifluoromethyl)prop-2-enoyl]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-[(2E)-4-[(Z)-prop-1-enyl]iminohexa-2,5-dienoyl]piperazin-2-yl]acetonitrile
• PubChem CID: 146517174
• Molecular Formula: C106H115ClF6N22O6
• Molecular Weight: 1942.67 g/mol
• Exact Mass: 1940.90
• IUPAC Name: 2-[(2S)-4-[7-[3-[(5S)-5-[[7-[4-[(5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-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-[2-(trifluoromethyl)prop-2-enoyl]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-[(2E)-4-[(Z)-prop-1-enyl]iminohexa-2,5-dienoyl]piperazin-2-yl]acetonitrile
• SMILES: C=CC(/C=C/C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cc(C4C[C@@H](COc5nc6c(c(N7CCN(C(=O)C(=C)C(F)(F)F)[C@@H](CC#N)C7)n5)CCN(c5ccc(C7C[C@@H](COc8nc9c(c(N%10CCN(C(=O)/C=C/C(F)(F)F)[C@@H](CC#N)C%10)n8)CCN(c8cccc%10cccc(Cl)c8%10)C9)N(C)C7)c7cccc(C)c57)C6)N(C)C4)cc4cccc(C)c24)C3)C[C@@H]1CC#N)=N\C=C/C
• InChI: InChI=1S/C106H115ClF6N22O6/c1-9-40-117-74(10-2)25-28-93(136)133-48-45-130(57-75(133)30-37-114)99-85-35-44-129(62-89(85)120-102(121-99)139-63-78-21-15-41-124(78)6)92-54-71(51-70-20-11-16-66(3)95(70)92)72-52-79(125(7)55-72)64-140-103-119-88-61-128(43-34-84(88)100(123-103)132-47-50-135(77(59-132)32-39-116)101(138)68(5)106(111,112)113)91-27-26-81(82-22-12-17-67(4)96(82)91)73-53-80(126(8)56-73)65-141-104-118-87-60-127(90-24-14-19-69-18-13-23-86(107)97(69)90)42-33-83(87)98(122-104)131-46-49-134(76(58-131)31-38-115)94(137)29-36-105(108,109)110/h9-14,16-20,22-29,36,40,51,54,72-73,75-80H,2,5,15,21,30-35,41-50,52-53,55-65H2,1,3-4,6-8H3/b28-25+,36-29+,40-9-,117-74+/t72?,73?,75-,76-,77-,78-,79-,80-/m0/s1
• InChIKey: LFAARUCMPBWWBQ-XVKIZMNDSA-N
• XLogP: 15.43
• TPSA: 278.85 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 26
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1942.67
LogP ≤ 5	15.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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-[(5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-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-[2-(trifluoromethyl)prop-2-enoyl]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-[(2E)-4-[(Z)-prop-1-enyl]iminohexa-2,5-dienoyl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-[3-[(5S)-5-[[7-[4-[(5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-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-[2-(trifluoromethyl)prop-2-enoyl]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-[(2E)-4-[(Z)-prop-1-enyl]iminohexa-2,5-dienoyl]piperazin-2-yl]acetonitrile (CID 146517174) is 2-[(2S)-4-[7-[3-[(5S)-5-[[7-[4-[(5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-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-[2-(trifluoromethyl)prop-2-enoyl]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-[(2E)-4-[(Z)-prop-1-enyl]iminohexa-2,5-dienoyl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-[3-[(5S)-5-[[7-[4-[(5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-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-[2-(trifluoromethyl)prop-2-enoyl]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-[(2E)-4-[(Z)-prop-1-enyl]iminohexa-2,5-dienoyl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-[3-[(5S)-5-[[7-[4-[(5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-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-[2-(trifluoromethyl)prop-2-enoyl]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-[(2E)-4-[(Z)-prop-1-enyl]iminohexa-2,5-dienoyl]piperazin-2-yl]acetonitrile is C=CC(/C=C/C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cc(C4C[C@@H](COc5nc6c(c(N7CCN(C(=O)C(=C)C(F)(F)F)[C@@H](CC#N)C7)n5)CCN(c5ccc(C7C[C@@H](COc8nc9c(c(N%10CCN(C(=O)/C=C/C(F)(F)F)[C@@H](CC#N)C%10)n8)CCN(c8cccc%10cccc(Cl)c8%10)C9)N(C)C7)c7cccc(C)c57)C6)N(C)C4)cc4cccc(C)c24)C3)C[C@@H]1CC#N)=N\C=C/C.

What is the InChIKey of 2-[(2S)-4-[7-[3-[(5S)-5-[[7-[4-[(5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-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-[2-(trifluoromethyl)prop-2-enoyl]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-[(2E)-4-[(Z)-prop-1-enyl]iminohexa-2,5-dienoyl]piperazin-2-yl]acetonitrile?

The InChIKey is LFAARUCMPBWWBQ-XVKIZMNDSA-N. The full InChI is InChI=1S/C106H115ClF6N22O6/c1-9-40-117-74(10-2)25-28-93(136)133-48-45-130(57-75(133)30-37-114)99-85-35-44-129(62-89(85)120-102(121-99)139-63-78-21-15-41-124(78)6)92-54-71(51-70-20-11-16-66(3)95(70)92)72-52-79(125(7)55-72)64-140-103-119-88-61-128(43-34-84(88)100(123-103)132-47-50-135(77(59-132)32-39-116)101(138)68(5)106(111,112)113)91-27-26-81(82-22-12-17-67(4)96(82)91)73-53-80(126(8)56-73)65-141-104-118-87-60-127(90-24-14-19-69-18-13-23-86(107)97(69)90)42-33-83(87)98(122-104)131-46-49-134(76(58-131)31-38-115)94(137)29-36-105(108,109)110/h9-14,16-20,22-29,36,40,51,54,72-73,75-80H,2,5,15,21,30-35,41-50,52-53,55-65H2,1,3-4,6-8H3/b28-25+,36-29+,40-9-,117-74+/t72?,73?,75-,76-,77-,78-,79-,80-/m0/s1.

What are the key properties of 2-[(2S)-4-[7-[3-[(5S)-5-[[7-[4-[(5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-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-[2-(trifluoromethyl)prop-2-enoyl]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-[(2E)-4-[(Z)-prop-1-enyl]iminohexa-2,5-dienoyl]piperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-[3-[(5S)-5-[[7-[4-[(5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-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-[2-(trifluoromethyl)prop-2-enoyl]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-[(2E)-4-[(Z)-prop-1-enyl]iminohexa-2,5-dienoyl]piperazin-2-yl]acetonitrile has a molecular weight of 1942.67 g/mol, XLogP of 15.43, 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-[3-[(5S)-5-[[7-[4-[(5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-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-[2-(trifluoromethyl)prop-2-enoyl]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-[(2E)-4-[(Z)-prop-1-enyl]iminohexa-2,5-dienoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 146517174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).