2-[4-[7-[5-[3-[[7-(5-methyl-1H-indol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-1-morpholin-4-ylpropyl]-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C59H71F3N14O5 — CID 145405164

About 2-[4-[7-[5-[3-[[7-(5-methyl-1H-indol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-1-morpholin-4-ylpropyl]-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[4-[7-[5-[3-[[7-(5-methyl-1H-indol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-1-morpholin-4-ylpropyl]-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 145405164) has the molecular formula C59H71F3N14O5 and a molecular weight of 1113.30 g/mol. Its IUPAC name is 2-[4-[7-[5-[3-[[7-(5-methyl-1H-indol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-1-morpholin-4-ylpropyl]-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[7-[5-[3-[[7-(5-methyl-1H-indol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-1-morpholin-4-ylpropyl]-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 145405164
• Molecular Formula: C59H71F3N14O5
• Molecular Weight: 1113.30 g/mol
• Exact Mass: 1112.57
• IUPAC Name: 2-[4-[7-[5-[3-[[7-(5-methyl-1H-indol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-1-morpholin-4-ylpropyl]-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OCCC(c3ccc(C(F)(F)F)c(N4CCc5c(nc(OC[C@@H]6CCCN6C)nc5N5CCN(C(=O)C=C)C(CC#N)C5)C4)c3)N3CCOCC3)nc3c2CCN(c2c(C)ccc4[nH]ccc24)C3)CC1
• InChI: InChI=1S/C59H71F3N14O5/c1-5-52(77)71-23-25-72(26-24-71)55-44-16-22-74(54-39(3)9-12-47-43(54)14-19-64-47)37-49(44)65-57(67-55)80-31-17-50(70-29-32-79-33-30-70)40-10-11-46(59(60,61)62)51(34-40)73-21-15-45-48(36-73)66-58(81-38-42-8-7-20-69(42)4)68-56(45)75-27-28-76(53(78)6-2)41(35-75)13-18-63/h5-6,9-12,14,19,34,41-42,50,64H,1-2,7-8,13,15-17,20-33,35-38H2,3-4H3/t41?,42-,50?/m0/s1
• InChIKey: GFMNLXKERWXWKT-NFKBBQEXSA-N
• XLogP: 6.47
• TPSA: 178.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1113.30
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-[5-[3-[[7-(5-methyl-1H-indol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-1-morpholin-4-ylpropyl]-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[7-[5-[3-[[7-(5-methyl-1H-indol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-1-morpholin-4-ylpropyl]-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 145405164) is 2-[4-[7-[5-[3-[[7-(5-methyl-1H-indol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-1-morpholin-4-ylpropyl]-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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-[7-[5-[3-[[7-(5-methyl-1H-indol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-1-morpholin-4-ylpropyl]-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[4-[7-[5-[3-[[7-(5-methyl-1H-indol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-1-morpholin-4-ylpropyl]-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OCCC(c3ccc(C(F)(F)F)c(N4CCc5c(nc(OC[C@@H]6CCCN6C)nc5N5CCN(C(=O)C=C)C(CC#N)C5)C4)c3)N3CCOCC3)nc3c2CCN(c2c(C)ccc4[nH]ccc24)C3)CC1.

What is the InChIKey of 2-[4-[7-[5-[3-[[7-(5-methyl-1H-indol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-1-morpholin-4-ylpropyl]-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is GFMNLXKERWXWKT-NFKBBQEXSA-N. The full InChI is InChI=1S/C59H71F3N14O5/c1-5-52(77)71-23-25-72(26-24-71)55-44-16-22-74(54-39(3)9-12-47-43(54)14-19-64-47)37-49(44)65-57(67-55)80-31-17-50(70-29-32-79-33-30-70)40-10-11-46(59(60,61)62)51(34-40)73-21-15-45-48(36-73)66-58(81-38-42-8-7-20-69(42)4)68-56(45)75-27-28-76(53(78)6-2)41(35-75)13-18-63/h5-6,9-12,14,19,34,41-42,50,64H,1-2,7-8,13,15-17,20-33,35-38H2,3-4H3/t41?,42-,50?/m0/s1.

What are the key properties of 2-[4-[7-[5-[3-[[7-(5-methyl-1H-indol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-1-morpholin-4-ylpropyl]-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[4-[7-[5-[3-[[7-(5-methyl-1H-indol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-1-morpholin-4-ylpropyl]-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 1113.30 g/mol, XLogP of 6.47, 16 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-[5-[3-[[7-(5-methyl-1H-indol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-1-morpholin-4-ylpropyl]-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 145405164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).