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-1-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 146672037

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-1-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-1-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 146672037) 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-1-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-1-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: 146672037
• 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-1-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(c8ccc(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)cccc89)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)128-43-35-88-91(63-128)119-107(123-104(88)133-48-51-136(82(62-133)34-40-115)105(139)72(4)109(110,111)112)141-67-84-53-77(58-125(84)6)76-52-75-21-12-17-70(2)100(75)96(55-76)130-45-37-90-93(65-130)120-108(122-103(90)132-47-50-135(81(61-132)33-39-114)98(138)31-27-79-22-9-10-41-116-79)142-68-85-54-78(59-126(85)7)86-28-29-95(101-71(3)18-13-24-87(86)101)129-44-36-89-92(64-129)118-106(140-66-83-23-15-42-124(83)5)121-102(89)131-46-49-134(80(60-131)32-38-113)97(137)30-26-73-56-117-127(8)57-73/h9-14,16-22,24-31,41,52,55-57,77-78,80-85H,4,15,23,32-37,42-51,53-54,58-68H2,1-3,5-8H3/b30-26+,31-27+/t77?,78?,80-,81-,82-,83-,84-,85-/m0/s1
• InChIKey: MZJUCTMSEAUDAT-ILLUQPBXSA-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-1-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-1-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 146672037) 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-1-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-1-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-1-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(c8ccc(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)cccc89)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-1-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 MZJUCTMSEAUDAT-ILLUQPBXSA-N. The full InChI is InChI=1S/C109H119F3N24O6/c1-69-16-11-19-74-20-14-25-94(99(69)74)128-43-35-88-91(63-128)119-107(123-104(88)133-48-51-136(82(62-133)34-40-115)105(139)72(4)109(110,111)112)141-67-84-53-77(58-125(84)6)76-52-75-21-12-17-70(2)100(75)96(55-76)130-45-37-90-93(65-130)120-108(122-103(90)132-47-50-135(81(61-132)33-39-114)98(138)31-27-79-22-9-10-41-116-79)142-68-85-54-78(59-126(85)7)86-28-29-95(101-71(3)18-13-24-87(86)101)129-44-36-89-92(64-129)118-106(140-66-83-23-15-42-124(83)5)121-102(89)131-46-49-134(80(60-131)32-38-113)97(137)30-26-73-56-117-127(8)57-73/h9-14,16-22,24-31,41,52,55-57,77-78,80-85H,4,15,23,32-37,42-51,53-54,58-68H2,1-3,5-8H3/b30-26+,31-27+/t77?,78?,80-,81-,82-,83-,84-,85-/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-1-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-1-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-1-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 146672037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).