1-[4-[4,6-bis(6,6-difluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]urea

C35H41F4N9O3 — CID 67028925

IUPAC1-[4-[4,6-bis(6,6-difluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]urea
SMILESCC(C)N1CCN(c2ccc(NC(=O)Nc3ccc(-c4nc(N5C6COCC5C(F)(F)C6)nc(N5C6COCC5C(F)(F)C6)n4)cc3)cc2)CC1
InChIInChI=1S/C35H41F4N9O3/c1-21(2)45-11-13-46(14-12-45)25-9-7-24(8-10-25)41-33(49)40-23-5-3-22(4-6-23)30-42-31(47-26-15-34(36,37)28(47)19-50-17-26)44-32(43-30)48-27-16-35(38,39)29(48)20-51-18-27/h3-10,21,26-29H,11-20H2,1-2H3,(H2,40,41,49)
InChIKeyPMZQPJGWWXMQKK-UHFFFAOYSA-N
MW711.77 g/mol
LogP4.94
Rot. Bonds7

About 1-[4-[4,6-bis(6,6-difluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]urea

1-[4-[4,6-bis(6,6-difluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]urea (PubChem CID 67028925) has the molecular formula C35H41F4N9O3 and a molecular weight of 711.77 g/mol. Its IUPAC name is 1-[4-[4,6-bis(6,6-difluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[4,6-bis(6,6-difluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]urea
PubChem CID67028925
Molecular FormulaC35H41F4N9O3
Molecular Weight711.77 g/mol
Exact Mass711.33
IUPAC Name1-[4-[4,6-bis(6,6-difluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]urea
SMILESCC(C)N1CCN(c2ccc(NC(=O)Nc3ccc(-c4nc(N5C6COCC5C(F)(F)C6)nc(N5C6COCC5C(F)(F)C6)n4)cc3)cc2)CC1
InChIInChI=1S/C35H41F4N9O3/c1-21(2)45-11-13-46(14-12-45)25-9-7-24(8-10-25)41-33(49)40-23-5-3-22(4-6-23)30-42-31(47-26-15-34(36,37)28(47)19-50-17-26)44-32(43-30)48-27-16-35(38,39)29(48)20-51-18-27/h3-10,21,26-29H,11-20H2,1-2H3,(H2,40,41,49)
InChIKeyPMZQPJGWWXMQKK-UHFFFAOYSA-N
XLogP4.94
TPSA111.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500711.77
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[4-[4,6-bis(6,6-difluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4,6-bis(6,6-difluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]urea?
The IUPAC name of 1-[4-[4,6-bis(6,6-difluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]urea (CID 67028925) is 1-[4-[4,6-bis(6,6-difluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]urea.
What is the SMILES notation for 1-[4-[4,6-bis(6,6-difluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]urea?
The canonical SMILES for 1-[4-[4,6-bis(6,6-difluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]urea is CC(C)N1CCN(c2ccc(NC(=O)Nc3ccc(-c4nc(N5C6COCC5C(F)(F)C6)nc(N5C6COCC5C(F)(F)C6)n4)cc3)cc2)CC1.
What is the InChIKey of 1-[4-[4,6-bis(6,6-difluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]urea?
The InChIKey is PMZQPJGWWXMQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41F4N9O3/c1-21(2)45-11-13-46(14-12-45)25-9-7-24(8-10-25)41-33(49)40-23-5-3-22(4-6-23)30-42-31(47-26-15-34(36,37)28(47)19-50-17-26)44-32(43-30)48-27-16-35(38,39)29(48)20-51-18-27/h3-10,21,26-29H,11-20H2,1-2H3,(H2,40,41,49).
What are the key properties of 1-[4-[4,6-bis(6,6-difluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]urea?
1-[4-[4,6-bis(6,6-difluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]urea has a molecular weight of 711.77 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4,6-bis(6,6-difluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]urea is sourced from PubChem (CID 67028925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).