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

C31H33F4N9O2 — CID 66589090

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

1-[4-[4-(6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea (PubChem CID 66589090) has the molecular formula C31H33F4N9O2 and a molecular weight of 639.66 g/mol. Its IUPAC name is 1-[4-[4-(6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[4-(6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
• PubChem CID: 66589090
• Molecular Formula: C31H33F4N9O2
• Molecular Weight: 639.66 g/mol
• Exact Mass: 639.27
• IUPAC Name: 1-[4-[4-(6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
• SMILES: CN1CCN(c2ccc(NC(=O)Nc3ccc(-c4nc(N5C6COCC5C(F)C6)c5cnn(CC(F)(F)F)c5n4)cc3)cc2)CC1
• InChI: InChI=1S/C31H33F4N9O2/c1-41-10-12-42(13-11-41)22-8-6-21(7-9-22)38-30(45)37-20-4-2-19(3-5-20)27-39-28-24(15-36-43(28)18-31(33,34)35)29(40-27)44-23-14-25(32)26(44)17-46-16-23/h2-9,15,23,25-26H,10-14,16-18H2,1H3,(H2,37,38,45)
• InChIKey: NMZPXXOAGPMCPC-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 103.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.66
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[4-[4-(6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea (CID 66589090) is 1-[4-[4-(6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea.

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

The canonical SMILES for 1-[4-[4-(6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea is CN1CCN(c2ccc(NC(=O)Nc3ccc(-c4nc(N5C6COCC5C(F)C6)c5cnn(CC(F)(F)F)c5n4)cc3)cc2)CC1.

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

The InChIKey is NMZPXXOAGPMCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F4N9O2/c1-41-10-12-42(13-11-41)22-8-6-21(7-9-22)38-30(45)37-20-4-2-19(3-5-20)27-39-28-24(15-36-43(28)18-31(33,34)35)29(40-27)44-23-14-25(32)26(44)17-46-16-23/h2-9,15,23,25-26H,10-14,16-18H2,1H3,(H2,37,38,45).

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

1-[4-[4-(6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea has a molecular weight of 639.66 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea is sourced from PubChem (CID 66589090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).