1-[4-(2-hydroxyethoxy)-N-[[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]anilino]-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea

C58H59F6N17O6 — CID 90738642

About 1-[4-(2-hydroxyethoxy)-N-[[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]anilino]-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea

1-[4-(2-hydroxyethoxy)-N-[[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]anilino]-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea (PubChem CID 90738642) has the molecular formula C58H59F6N17O6 and a molecular weight of 1204.21 g/mol. Its IUPAC name is 1-[4-(2-hydroxyethoxy)-N-[[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]anilino]-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-(2-hydroxyethoxy)-N-[[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]anilino]-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
• PubChem CID: 90738642
• Molecular Formula: C58H59F6N17O6
• Molecular Weight: 1204.21 g/mol
• Exact Mass: 1203.47
• IUPAC Name: 1-[4-(2-hydroxyethoxy)-N-[[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]anilino]-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
• SMILES: CN1CCN(c2ccc(N(C(=O)Nc3ccc(-c4nc(N5CC6CCC(C5)O6)c5cnn(CC(F)(F)F)c5n4)cc3)N(C(=O)Nc3ccc(-c4nc(N5CC6CCC(C5)O6)c5cnn(CC(F)(F)F)c5n4)cc3)c3ccc(OCCO)cc3)cn2)CC1
• InChI: InChI=1S/C58H59F6N17O6/c1-74-20-22-75(23-21-74)48-19-12-40(26-65-48)81(56(84)69-38-8-4-36(5-9-38)50-71-52(77-31-44-17-18-45(32-77)87-44)47-28-67-79(54(47)73-50)34-58(62,63)64)80(39-10-13-41(14-11-39)85-25-24-82)55(83)68-37-6-2-35(3-7-37)49-70-51(76-29-42-15-16-43(30-76)86-42)46-27-66-78(53(46)72-49)33-57(59,60)61/h2-14,19,26-28,42-45,82H,15-18,20-25,29-34H2,1H3,(H,68,83)(H,69,84)
• InChIKey: LYGNKEUYZWRYGT-UHFFFAOYSA-N
• XLogP: 8.37
• TPSA: 225.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1204.21
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxyethoxy)-N-[[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]anilino]-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?

The IUPAC name of 1-[4-(2-hydroxyethoxy)-N-[[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]anilino]-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea (CID 90738642) is 1-[4-(2-hydroxyethoxy)-N-[[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]anilino]-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea.

What is the SMILES notation for 1-[4-(2-hydroxyethoxy)-N-[[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]anilino]-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?

The canonical SMILES for 1-[4-(2-hydroxyethoxy)-N-[[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]anilino]-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea is CN1CCN(c2ccc(N(C(=O)Nc3ccc(-c4nc(N5CC6CCC(C5)O6)c5cnn(CC(F)(F)F)c5n4)cc3)N(C(=O)Nc3ccc(-c4nc(N5CC6CCC(C5)O6)c5cnn(CC(F)(F)F)c5n4)cc3)c3ccc(OCCO)cc3)cn2)CC1.

What is the InChIKey of 1-[4-(2-hydroxyethoxy)-N-[[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]anilino]-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?

The InChIKey is LYGNKEUYZWRYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H59F6N17O6/c1-74-20-22-75(23-21-74)48-19-12-40(26-65-48)81(56(84)69-38-8-4-36(5-9-38)50-71-52(77-31-44-17-18-45(32-77)87-44)47-28-67-79(54(47)73-50)34-58(62,63)64)80(39-10-13-41(14-11-39)85-25-24-82)55(83)68-37-6-2-35(3-7-37)49-70-51(76-29-42-15-16-43(30-76)86-42)46-27-66-78(53(46)72-49)33-57(59,60)61/h2-14,19,26-28,42-45,82H,15-18,20-25,29-34H2,1H3,(H,68,83)(H,69,84).

What are the key properties of 1-[4-(2-hydroxyethoxy)-N-[[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]anilino]-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?

1-[4-(2-hydroxyethoxy)-N-[[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]anilino]-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea has a molecular weight of 1204.21 g/mol, XLogP of 8.37, 14 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2-hydroxyethoxy)-N-[[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]anilino]-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea is sourced from PubChem (CID 90738642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).