2-[(2S)-4-[2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[2-(trifluoromethyl)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-4-yl]-1-[(E)-3-pyridin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile

C109H119F3N24O6 — CID 146609763

About 2-[(2S)-4-[2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[2-(trifluoromethyl)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-4-yl]-1-[(E)-3-pyridin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[2-(trifluoromethyl)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-4-yl]-1-[(E)-3-pyridin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 146609763) has the molecular formula C109H119F3N24O6 and a molecular weight of 1918.31 g/mol. Its IUPAC name is 2-[(2S)-4-[2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[2-(trifluoromethyl)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-4-yl]-1-[(E)-3-pyridin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[2-(trifluoromethyl)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-4-yl]-1-[(E)-3-pyridin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile
• PubChem CID: 146609763
• Molecular Formula: C109H119F3N24O6
• Molecular Weight: 1918.31 g/mol
• Exact Mass: 1916.97
• IUPAC Name: 2-[(2S)-4-[2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[2-(trifluoromethyl)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-4-yl]-1-[(E)-3-pyridin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile
• SMILES: C=C(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/c%11cnn(C)c%11)[C@@H](CC#N)C%10)C9)c9c(C)cccc9c8)CN7C)nc6N6CCN(C(=O)/C=C/c7ccccn7)[C@@H](CC#N)C6)C5)c5c(C)cccc5c4)CN3C)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N)C(F)(F)F
• InChI: InChI=1S/C109H119F3N24O6/c1-69-16-11-19-74-20-14-25-94(99(69)74)128-41-33-88-91(63-128)118-107(123-104(88)133-46-49-136(84(62-133)32-38-115)105(139)72(4)109(110,111)112)141-67-86-52-79(58-125(86)6)78-51-76-22-13-18-71(3)101(76)96(55-78)130-43-35-90-93(65-130)120-108(122-103(90)132-45-48-135(83(61-132)31-37-114)98(138)29-27-81-23-9-10-39-116-81)142-68-87-53-80(59-126(87)7)77-50-75-21-12-17-70(2)100(75)95(54-77)129-42-34-89-92(64-129)119-106(140-66-85-24-15-40-124(85)5)121-102(89)131-44-47-134(82(60-131)30-36-113)97(137)28-26-73-56-117-127(8)57-73/h9-14,16-23,25-29,39,50-51,54-57,79-80,82-87H,4,15,24,30-35,40-49,52-53,58-68H2,1-3,5-8H3/b28-26+,29-27+/t79?,80?,82-,83-,84-,85-,86-,87-/m0/s1
• InChIKey: HXROGVZEUGXTJU-REKLATHSSA-N
• XLogP: 13.80
• TPSA: 297.20 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 25
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1918.31
LogP ≤ 5	13.80
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-[2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[2-(trifluoromethyl)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-4-yl]-1-[(E)-3-pyridin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[2-(trifluoromethyl)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-4-yl]-1-[(E)-3-pyridin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile (CID 146609763) is 2-[(2S)-4-[2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[2-(trifluoromethyl)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-4-yl]-1-[(E)-3-pyridin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[2-(trifluoromethyl)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-4-yl]-1-[(E)-3-pyridin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[2-(trifluoromethyl)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-4-yl]-1-[(E)-3-pyridin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile is C=C(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/c%11cnn(C)c%11)[C@@H](CC#N)C%10)C9)c9c(C)cccc9c8)CN7C)nc6N6CCN(C(=O)/C=C/c7ccccn7)[C@@H](CC#N)C6)C5)c5c(C)cccc5c4)CN3C)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N)C(F)(F)F.

What is the InChIKey of 2-[(2S)-4-[2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[2-(trifluoromethyl)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-4-yl]-1-[(E)-3-pyridin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile?

The InChIKey is HXROGVZEUGXTJU-REKLATHSSA-N. The full InChI is InChI=1S/C109H119F3N24O6/c1-69-16-11-19-74-20-14-25-94(99(69)74)128-41-33-88-91(63-128)118-107(123-104(88)133-46-49-136(84(62-133)32-38-115)105(139)72(4)109(110,111)112)141-67-86-52-79(58-125(86)6)78-51-76-22-13-18-71(3)101(76)96(55-78)130-43-35-90-93(65-130)120-108(122-103(90)132-45-48-135(83(61-132)31-37-114)98(138)29-27-81-23-9-10-39-116-81)142-68-87-53-80(59-126(87)7)77-50-75-21-12-17-70(2)100(75)95(54-77)129-42-34-89-92(64-129)119-106(140-66-85-24-15-40-124(85)5)121-102(89)131-44-47-134(82(60-131)30-36-113)97(137)28-26-73-56-117-127(8)57-73/h9-14,16-23,25-29,39,50-51,54-57,79-80,82-87H,4,15,24,30-35,40-49,52-53,58-68H2,1-3,5-8H3/b28-26+,29-27+/t79?,80?,82-,83-,84-,85-,86-,87-/m0/s1.

What are the key properties of 2-[(2S)-4-[2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[2-(trifluoromethyl)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-4-yl]-1-[(E)-3-pyridin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile?

2-[(2S)-4-[2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[2-(trifluoromethyl)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-4-yl]-1-[(E)-3-pyridin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 1918.31 g/mol, XLogP of 13.80, 25 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[2-(trifluoromethyl)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-4-yl]-1-[(E)-3-pyridin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 146609763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).