2-[4-[2-[[(2S)-4-[[4-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(3S)-4-methylmorpholin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]methyl]morpholin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C64H72N14O6 — CID 146531291

About 2-[4-[2-[[(2S)-4-[[4-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(3S)-4-methylmorpholin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]methyl]morpholin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[4-[2-[[(2S)-4-[[4-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(3S)-4-methylmorpholin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]methyl]morpholin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 146531291) has the molecular formula C64H72N14O6 and a molecular weight of 1133.37 g/mol. Its IUPAC name is 2-[4-[2-[[(2S)-4-[[4-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(3S)-4-methylmorpholin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]methyl]morpholin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[2-[[(2S)-4-[[4-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(3S)-4-methylmorpholin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]methyl]morpholin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 146531291
• Molecular Formula: C64H72N14O6
• Molecular Weight: 1133.37 g/mol
• Exact Mass: 1132.58
• IUPAC Name: 2-[4-[2-[[(2S)-4-[[4-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(3S)-4-methylmorpholin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]methyl]morpholin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CN(Cc4cc(N5CCc6c(nc(OC[C@@H]7COCCN7C)nc6N6CCN(C(=O)C=C)C(CC#N)C6)C5)c5ccccc5c4)CCO3)nc3c2CCN(c2cccc4ccccc24)C3)CC1CC#N
• InChI: InChI=1S/C64H72N14O6/c1-4-59(79)77-27-25-75(36-47(77)17-21-65)61-54-20-24-74(40-56(54)67-63(69-61)83-42-49-41-81-31-29-71(49)3)58-34-44(33-46-12-7-9-15-52(46)58)35-72-30-32-82-50(38-72)43-84-64-68-55-39-73(57-16-10-13-45-11-6-8-14-51(45)57)23-19-53(55)62(70-64)76-26-28-78(60(80)5-2)48(37-76)18-22-66/h4-16,33-34,47-50H,1-2,17-20,23-32,35-43H2,3H3/t47?,48?,49-,50-/m0/s1
• InChIKey: BGHLDBBJWWSGAP-YVYCFMQLSA-N
• XLogP: 5.92
• TPSA: 196.12 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1133.37
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[(2S)-4-[[4-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(3S)-4-methylmorpholin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]methyl]morpholin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[2-[[(2S)-4-[[4-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(3S)-4-methylmorpholin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]methyl]morpholin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 146531291) is 2-[4-[2-[[(2S)-4-[[4-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(3S)-4-methylmorpholin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]methyl]morpholin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[4-[2-[[(2S)-4-[[4-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(3S)-4-methylmorpholin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]methyl]morpholin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[4-[2-[[(2S)-4-[[4-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(3S)-4-methylmorpholin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]methyl]morpholin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CN(Cc4cc(N5CCc6c(nc(OC[C@@H]7COCCN7C)nc6N6CCN(C(=O)C=C)C(CC#N)C6)C5)c5ccccc5c4)CCO3)nc3c2CCN(c2cccc4ccccc24)C3)CC1CC#N.

What is the InChIKey of 2-[4-[2-[[(2S)-4-[[4-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(3S)-4-methylmorpholin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]methyl]morpholin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is BGHLDBBJWWSGAP-YVYCFMQLSA-N. The full InChI is InChI=1S/C64H72N14O6/c1-4-59(79)77-27-25-75(36-47(77)17-21-65)61-54-20-24-74(40-56(54)67-63(69-61)83-42-49-41-81-31-29-71(49)3)58-34-44(33-46-12-7-9-15-52(46)58)35-72-30-32-82-50(38-72)43-84-64-68-55-39-73(57-16-10-13-45-11-6-8-14-51(45)57)23-19-53(55)62(70-64)76-26-28-78(60(80)5-2)48(37-76)18-22-66/h4-16,33-34,47-50H,1-2,17-20,23-32,35-43H2,3H3/t47?,48?,49-,50-/m0/s1.

What are the key properties of 2-[4-[2-[[(2S)-4-[[4-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(3S)-4-methylmorpholin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]methyl]morpholin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[4-[2-[[(2S)-4-[[4-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(3S)-4-methylmorpholin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]methyl]morpholin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 1133.37 g/mol, XLogP of 5.92, 16 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[(2S)-4-[[4-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(3S)-4-methylmorpholin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]methyl]morpholin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 146531291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).