methyl 6-[[1-[2-[2-[2-[2-[2-[4-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-phenyl-1,4-dihydropyrimidine-5-carboxylate

C62H70ClFN14O9 — CID 156898502

About methyl 6-[[1-[2-[2-[2-[2-[2-[4-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-phenyl-1,4-dihydropyrimidine-5-carboxylate

methyl 6-[[1-[2-[2-[2-[2-[2-[4-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-phenyl-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 156898502) has the molecular formula C62H70ClFN14O9 and a molecular weight of 1209.78 g/mol. Its IUPAC name is methyl 6-[[1-[2-[2-[2-[2-[2-[4-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-phenyl-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[[1-[2-[2-[2-[2-[2-[4-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-phenyl-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 156898502
• Molecular Formula: C62H70ClFN14O9
• Molecular Weight: 1209.78 g/mol
• Exact Mass: 1208.51
• IUPAC Name: methyl 6-[[1-[2-[2-[2-[2-[2-[4-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-phenyl-1,4-dihydropyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(COCc2cn(CCOCCOCCOCC(=O)NCCN3CCN(C/C=C/C(=O)N4CCC[C@@H](n5nc(-c6ccc(Oc7ccccc7)cc6)c6c(N)ncnc65)C4)CC3)nn2)NC(c2ccccc2)=NC1c1ccc(F)cc1Cl
• InChI: InChI=1S/C62H70ClFN14O9/c1-82-62(81)55-52(69-60(44-10-4-2-5-11-44)70-58(55)50-21-18-45(64)36-51(50)63)40-86-39-46-37-77(73-71-46)30-31-83-32-33-84-34-35-85-41-53(79)66-22-25-75-28-26-74(27-29-75)23-9-15-54(80)76-24-8-12-47(38-76)78-61-56(59(65)67-42-68-61)57(72-78)43-16-19-49(20-17-43)87-48-13-6-3-7-14-48/h2-7,9-11,13-21,36-37,42,47,58H,8,12,22-35,38-41H2,1H3,(H,66,79)(H,69,70)(H2,65,67,68)/b15-9+/t47-,58?/m1/s1
• InChIKey: UICOSZYXOPQVLR-IAABJNPQSA-N
• XLogP: 6.19
• TPSA: 253.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 28
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1209.78
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[1-[2-[2-[2-[2-[2-[4-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-phenyl-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl 6-[[1-[2-[2-[2-[2-[2-[4-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-phenyl-1,4-dihydropyrimidine-5-carboxylate (CID 156898502) is methyl 6-[[1-[2-[2-[2-[2-[2-[4-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-phenyl-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for methyl 6-[[1-[2-[2-[2-[2-[2-[4-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-phenyl-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for methyl 6-[[1-[2-[2-[2-[2-[2-[4-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-phenyl-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(COCc2cn(CCOCCOCCOCC(=O)NCCN3CCN(C/C=C/C(=O)N4CCC[C@@H](n5nc(-c6ccc(Oc7ccccc7)cc6)c6c(N)ncnc65)C4)CC3)nn2)NC(c2ccccc2)=NC1c1ccc(F)cc1Cl.

What is the InChIKey of methyl 6-[[1-[2-[2-[2-[2-[2-[4-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-phenyl-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is UICOSZYXOPQVLR-IAABJNPQSA-N. The full InChI is InChI=1S/C62H70ClFN14O9/c1-82-62(81)55-52(69-60(44-10-4-2-5-11-44)70-58(55)50-21-18-45(64)36-51(50)63)40-86-39-46-37-77(73-71-46)30-31-83-32-33-84-34-35-85-41-53(79)66-22-25-75-28-26-74(27-29-75)23-9-15-54(80)76-24-8-12-47(38-76)78-61-56(59(65)67-42-68-61)57(72-78)43-16-19-49(20-17-43)87-48-13-6-3-7-14-48/h2-7,9-11,13-21,36-37,42,47,58H,8,12,22-35,38-41H2,1H3,(H,66,79)(H,69,70)(H2,65,67,68)/b15-9+/t47-,58?/m1/s1.

What are the key properties of methyl 6-[[1-[2-[2-[2-[2-[2-[4-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-phenyl-1,4-dihydropyrimidine-5-carboxylate?

methyl 6-[[1-[2-[2-[2-[2-[2-[4-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-phenyl-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 1209.78 g/mol, XLogP of 6.19, 28 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[[1-[2-[2-[2-[2-[2-[4-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-phenyl-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 156898502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).