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-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate

C61H69ClFN15O9 — CID 156898519

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-pyridin-4-yl-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-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 156898519) has the molecular formula C61H69ClFN15O9 and a molecular weight of 1210.77 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-pyridin-4-yl-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-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 156898519
• Molecular Formula: C61H69ClFN15O9
• Molecular Weight: 1210.77 g/mol
• Exact Mass: 1209.51
• 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-pyridin-4-yl-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(c2ccncc2)=NC1c1ccc(F)cc1Cl
• InChI: InChI=1S/C61H69ClFN15O9/c1-82-61(81)54-51(69-59(43-17-19-65-20-18-43)70-57(54)49-16-13-44(63)35-50(49)62)39-86-38-45-36-77(73-71-45)29-30-83-31-32-84-33-34-85-40-52(79)66-21-24-75-27-25-74(26-28-75)22-6-10-53(80)76-23-5-7-46(37-76)78-60-55(58(64)67-41-68-60)56(72-78)42-11-14-48(15-12-42)87-47-8-3-2-4-9-47/h2-4,6,8-20,35-36,41,46,57H,5,7,21-34,37-40H2,1H3,(H,66,79)(H,69,70)(H2,64,67,68)/b10-6+/t46-,57?/m1/s1
• InChIKey: DCFJIBBPZQGEMC-WVROBMTRSA-N
• XLogP: 5.59
• TPSA: 265.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 28
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1210.77
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

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-pyridin-4-yl-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-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate (CID 156898519) 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-pyridin-4-yl-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-pyridin-4-yl-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-pyridin-4-yl-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(c2ccncc2)=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-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is DCFJIBBPZQGEMC-WVROBMTRSA-N. The full InChI is InChI=1S/C61H69ClFN15O9/c1-82-61(81)54-51(69-59(43-17-19-65-20-18-43)70-57(54)49-16-13-44(63)35-50(49)62)39-86-38-45-36-77(73-71-45)29-30-83-31-32-84-33-34-85-40-52(79)66-21-24-75-27-25-74(26-28-75)22-6-10-53(80)76-23-5-7-46(37-76)78-60-55(58(64)67-41-68-60)56(72-78)42-11-14-48(15-12-42)87-47-8-3-2-4-9-47/h2-4,6,8-20,35-36,41,46,57H,5,7,21-34,37-40H2,1H3,(H,66,79)(H,69,70)(H2,64,67,68)/b10-6+/t46-,57?/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-pyridin-4-yl-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-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 1210.77 g/mol, XLogP of 5.59, 28 rotatable bonds, 3 hydrogen bond donors, and 22 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-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 156898519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).