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

C63H75F3N14O5 — CID 154927305

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

2-[4-[7-[4-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-1-(2-methoxyethyl)pyrrolidin-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 154927305) has the molecular formula C63H75F3N14O5 and a molecular weight of 1165.38 g/mol. Its IUPAC name is 2-[4-[7-[4-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-1-(2-methoxyethyl)pyrrolidin-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-[4-[7-[4-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-1-(2-methoxyethyl)pyrrolidin-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: 154927305
• Molecular Formula: C63H75F3N14O5
• Molecular Weight: 1165.38 g/mol
• Exact Mass: 1164.60
• IUPAC Name: 2-[4-[7-[4-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-1-(2-methoxyethyl)pyrrolidin-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]3CC(c4ccc(N5CCc6c(nc(OC[C@@H]7CCCN7CCOC)nc6N6CCN(C(O)C=C)C(CC#N)C6)C5)c5ccccc45)CN3C)nc3c2CCN(c2ccccc2C(F)(F)F)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C63H75F3N14O5/c1-5-57(81)79-30-28-77(36-43(79)19-23-67)59-50-21-26-75(38-53(50)69-61(71-59)84-40-45-12-11-25-74(45)32-33-83-4)55-18-17-47(48-13-7-8-14-49(48)55)42-34-46(73(3)35-42)41-85-62-70-54-39-76(56-16-10-9-15-52(56)63(64,65)66)27-22-51(54)60(72-62)78-29-31-80(58(82)6-2)44(37-78)20-24-68/h5-10,13-18,42-46,57,81H,1-2,11-12,19-22,25-41H2,3-4H3/t42?,43?,44-,45-,46-,57?/m0/s1
• InChIKey: OLQFPFQNEHYWLF-OHABFZEYSA-N
• XLogP: 6.95
• TPSA: 190.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1165.38
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

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-[4-[7-[4-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-1-(2-methoxyethyl)pyrrolidin-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-[4-[7-[4-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile (CID 154927305) is 2-[4-[7-[4-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-1-(2-methoxyethyl)pyrrolidin-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-[4-[7-[4-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-1-(2-methoxyethyl)pyrrolidin-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-[4-[7-[4-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-1-(2-methoxyethyl)pyrrolidin-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]3CC(c4ccc(N5CCc6c(nc(OC[C@@H]7CCCN7CCOC)nc6N6CCN(C(O)C=C)C(CC#N)C6)C5)c5ccccc45)CN3C)nc3c2CCN(c2ccccc2C(F)(F)F)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[4-[7-[4-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-1-(2-methoxyethyl)pyrrolidin-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 OLQFPFQNEHYWLF-OHABFZEYSA-N. The full InChI is InChI=1S/C63H75F3N14O5/c1-5-57(81)79-30-28-77(36-43(79)19-23-67)59-50-21-26-75(38-53(50)69-61(71-59)84-40-45-12-11-25-74(45)32-33-83-4)55-18-17-47(48-13-7-8-14-49(48)55)42-34-46(73(3)35-42)41-85-62-70-54-39-76(56-16-10-9-15-52(56)63(64,65)66)27-22-51(54)60(72-62)78-29-31-80(58(82)6-2)44(37-78)20-24-68/h5-10,13-18,42-46,57,81H,1-2,11-12,19-22,25-41H2,3-4H3/t42?,43?,44-,45-,46-,57?/m0/s1.

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

2-[4-[7-[4-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-1-(2-methoxyethyl)pyrrolidin-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 1165.38 g/mol, XLogP of 6.95, 19 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-[4-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-1-(2-methoxyethyl)pyrrolidin-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 154927305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).