2-hydroxyethyl N-[4-[1-(4-hydroxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-(methylcarbamoyl)anilino]-N-[4-[4-(6-hydroxy-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate

C47H52F3N13O8 — CID 91043770

About 2-hydroxyethyl N-[4-[1-(4-hydroxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-(methylcarbamoyl)anilino]-N-[4-[4-(6-hydroxy-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate

2-hydroxyethyl N-[4-[1-(4-hydroxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-(methylcarbamoyl)anilino]-N-[4-[4-(6-hydroxy-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate (PubChem CID 91043770) has the molecular formula C47H52F3N13O8 and a molecular weight of 984.01 g/mol. Its IUPAC name is 2-hydroxyethyl N-[4-[1-(4-hydroxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-(methylcarbamoyl)anilino]-N-[4-[4-(6-hydroxy-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: 2-hydroxyethyl N-[4-[1-(4-hydroxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-(methylcarbamoyl)anilino]-N-[4-[4-(6-hydroxy-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate
• PubChem CID: 91043770
• Molecular Formula: C47H52F3N13O8
• Molecular Weight: 984.01 g/mol
• Exact Mass: 983.40
• IUPAC Name: 2-hydroxyethyl N-[4-[1-(4-hydroxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-(methylcarbamoyl)anilino]-N-[4-[4-(6-hydroxy-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate
• SMILES: CNC(=O)N(c1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCC(O)CC4)c3n2)cc1)N(C(=O)OCCO)c1ccc(-c2nc(N3CC4CC(O)C(C3)O4)c3cnn(CC(F)(F)F)c3n2)cc1
• InChI: InChI=1S/C47H52F3N13O8/c1-51-45(67)62(29-6-2-27(3-7-29)40-55-42(58-21-32-14-15-33(22-58)70-32)36-20-53-61(44(36)57-40)28-10-12-31(65)13-11-28)63(46(68)69-17-16-64)30-8-4-26(5-9-30)39-54-41(59-23-34-18-37(66)38(24-59)71-34)35-19-52-60(43(35)56-39)25-47(48,49)50/h2-9,19-20,28,31-34,37-38,64-66H,10-18,21-25H2,1H3,(H,51,67)
• InChIKey: WIFCTYIJIRIRCN-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 234.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	984.01
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl N-[4-[1-(4-hydroxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-(methylcarbamoyl)anilino]-N-[4-[4-(6-hydroxy-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate?

The IUPAC name of 2-hydroxyethyl N-[4-[1-(4-hydroxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-(methylcarbamoyl)anilino]-N-[4-[4-(6-hydroxy-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate (CID 91043770) is 2-hydroxyethyl N-[4-[1-(4-hydroxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-(methylcarbamoyl)anilino]-N-[4-[4-(6-hydroxy-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate.

What is the SMILES notation for 2-hydroxyethyl N-[4-[1-(4-hydroxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-(methylcarbamoyl)anilino]-N-[4-[4-(6-hydroxy-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate?

The canonical SMILES for 2-hydroxyethyl N-[4-[1-(4-hydroxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-(methylcarbamoyl)anilino]-N-[4-[4-(6-hydroxy-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate is CNC(=O)N(c1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCC(O)CC4)c3n2)cc1)N(C(=O)OCCO)c1ccc(-c2nc(N3CC4CC(O)C(C3)O4)c3cnn(CC(F)(F)F)c3n2)cc1.

What is the InChIKey of 2-hydroxyethyl N-[4-[1-(4-hydroxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-(methylcarbamoyl)anilino]-N-[4-[4-(6-hydroxy-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate?

The InChIKey is WIFCTYIJIRIRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52F3N13O8/c1-51-45(67)62(29-6-2-27(3-7-29)40-55-42(58-21-32-14-15-33(22-58)70-32)36-20-53-61(44(36)57-40)28-10-12-31(65)13-11-28)63(46(68)69-17-16-64)30-8-4-26(5-9-30)39-54-41(59-23-34-18-37(66)38(24-59)71-34)35-19-52-60(43(35)56-39)25-47(48,49)50/h2-9,19-20,28,31-34,37-38,64-66H,10-18,21-25H2,1H3,(H,51,67).

What are the key properties of 2-hydroxyethyl N-[4-[1-(4-hydroxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-(methylcarbamoyl)anilino]-N-[4-[4-(6-hydroxy-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate?

2-hydroxyethyl N-[4-[1-(4-hydroxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-(methylcarbamoyl)anilino]-N-[4-[4-(6-hydroxy-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate has a molecular weight of 984.01 g/mol, XLogP of 4.74, 10 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxyethyl N-[4-[1-(4-hydroxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-(methylcarbamoyl)anilino]-N-[4-[4-(6-hydroxy-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate is sourced from PubChem (CID 91043770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).