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-cyclopropylpiperazin-1-yl)phenyl]urea

C35H39F4N9O3 — CID 67029015

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-cyclopropylpiperazin-1-yl)phenyl]urea
SMILESO=C(Nc1ccc(-c2nc(N3C4COCC3C(F)(F)C4)nc(N3C4COCC3C(F)(F)C4)n2)cc1)Nc1ccc(N2CCN(C3CC3)CC2)cc1
InChIInChI=1S/C35H39F4N9O3/c36-34(37)15-26-17-50-19-28(34)47(26)31-42-30(43-32(44-31)48-27-16-35(38,39)29(48)20-51-18-27)21-1-3-22(4-2-21)40-33(49)41-23-5-7-24(8-6-23)45-11-13-46(14-12-45)25-9-10-25/h1-8,25-29H,9-20H2,(H2,40,41,49)
InChIKeyPGFGTORACJEGSE-UHFFFAOYSA-N
MW709.75 g/mol
LogP4.69
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-cyclopropylpiperazin-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-cyclopropylpiperazin-1-yl)phenyl]urea (PubChem CID 67029015) has the molecular formula C35H39F4N9O3 and a molecular weight of 709.75 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-cyclopropylpiperazin-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-cyclopropylpiperazin-1-yl)phenyl]urea
PubChem CID67029015
Molecular FormulaC35H39F4N9O3
Molecular Weight709.75 g/mol
Exact Mass709.31
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-cyclopropylpiperazin-1-yl)phenyl]urea
SMILESO=C(Nc1ccc(-c2nc(N3C4COCC3C(F)(F)C4)nc(N3C4COCC3C(F)(F)C4)n2)cc1)Nc1ccc(N2CCN(C3CC3)CC2)cc1
InChIInChI=1S/C35H39F4N9O3/c36-34(37)15-26-17-50-19-28(34)47(26)31-42-30(43-32(44-31)48-27-16-35(38,39)29(48)20-51-18-27)21-1-3-22(4-2-21)40-33(49)41-23-5-7-24(8-6-23)45-11-13-46(14-12-45)25-9-10-25/h1-8,25-29H,9-20H2,(H2,40,41,49)
InChIKeyPGFGTORACJEGSE-UHFFFAOYSA-N
XLogP4.69
TPSA111.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500709.75
LogP ≤ 54.69
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-cyclopropylpiperazin-1-yl)phenyl]urea with MolForge

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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-cyclopropylpiperazin-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-cyclopropylpiperazin-1-yl)phenyl]urea (CID 67029015) 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-cyclopropylpiperazin-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-cyclopropylpiperazin-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-cyclopropylpiperazin-1-yl)phenyl]urea is O=C(Nc1ccc(-c2nc(N3C4COCC3C(F)(F)C4)nc(N3C4COCC3C(F)(F)C4)n2)cc1)Nc1ccc(N2CCN(C3CC3)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-cyclopropylpiperazin-1-yl)phenyl]urea?
The InChIKey is PGFGTORACJEGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F4N9O3/c36-34(37)15-26-17-50-19-28(34)47(26)31-42-30(43-32(44-31)48-27-16-35(38,39)29(48)20-51-18-27)21-1-3-22(4-2-21)40-33(49)41-23-5-7-24(8-6-23)45-11-13-46(14-12-45)25-9-10-25/h1-8,25-29H,9-20H2,(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-cyclopropylpiperazin-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-cyclopropylpiperazin-1-yl)phenyl]urea has a molecular weight of 709.75 g/mol, XLogP of 4.69, 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-cyclopropylpiperazin-1-yl)phenyl]urea is sourced from PubChem (CID 67029015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).