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-methylpiperazin-1-yl)phenyl]urea

C33H37F4N9O3 — CID 67029200

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-methylpiperazin-1-yl)phenyl]urea
SMILESCN1CCN(c2ccc(NC(=O)Nc3ccc(-c4nc(N5C6COCC5C(F)(F)C6)nc(N5C6COCC5C(F)(F)C6)n4)cc3)cc2)CC1
InChIInChI=1S/C33H37F4N9O3/c1-43-10-12-44(13-11-43)23-8-6-22(7-9-23)39-31(47)38-21-4-2-20(3-5-21)28-40-29(45-24-14-32(34,35)26(45)18-48-16-24)42-30(41-28)46-25-15-33(36,37)27(46)19-49-17-25/h2-9,24-27H,10-19H2,1H3,(H2,38,39,47)
InChIKeyOKQYWAZNNVPORR-UHFFFAOYSA-N
MW683.71 g/mol
LogP4.16
Rot. Bonds6

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-methylpiperazin-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-methylpiperazin-1-yl)phenyl]urea (PubChem CID 67029200) has the molecular formula C33H37F4N9O3 and a molecular weight of 683.71 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-methylpiperazin-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-methylpiperazin-1-yl)phenyl]urea
PubChem CID67029200
Molecular FormulaC33H37F4N9O3
Molecular Weight683.71 g/mol
Exact Mass683.30
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-methylpiperazin-1-yl)phenyl]urea
SMILESCN1CCN(c2ccc(NC(=O)Nc3ccc(-c4nc(N5C6COCC5C(F)(F)C6)nc(N5C6COCC5C(F)(F)C6)n4)cc3)cc2)CC1
InChIInChI=1S/C33H37F4N9O3/c1-43-10-12-44(13-11-43)23-8-6-22(7-9-23)39-31(47)38-21-4-2-20(3-5-21)28-40-29(45-24-14-32(34,35)26(45)18-48-16-24)42-30(41-28)46-25-15-33(36,37)27(46)19-49-17-25/h2-9,24-27H,10-19H2,1H3,(H2,38,39,47)
InChIKeyOKQYWAZNNVPORR-UHFFFAOYSA-N
XLogP4.16
TPSA111.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500683.71
LogP ≤ 54.16
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-methylpiperazin-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-methylpiperazin-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-methylpiperazin-1-yl)phenyl]urea (CID 67029200) 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-methylpiperazin-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-methylpiperazin-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-methylpiperazin-1-yl)phenyl]urea is CN1CCN(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-methylpiperazin-1-yl)phenyl]urea?
The InChIKey is OKQYWAZNNVPORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F4N9O3/c1-43-10-12-44(13-11-43)23-8-6-22(7-9-23)39-31(47)38-21-4-2-20(3-5-21)28-40-29(45-24-14-32(34,35)26(45)18-48-16-24)42-30(41-28)46-25-15-33(36,37)27(46)19-49-17-25/h2-9,24-27H,10-19H2,1H3,(H2,38,39,47).
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-methylpiperazin-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-methylpiperazin-1-yl)phenyl]urea has a molecular weight of 683.71 g/mol, XLogP of 4.16, 6 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-methylpiperazin-1-yl)phenyl]urea is sourced from PubChem (CID 67029200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).