1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)-6-(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

C32H38N8O3 — CID 46884531

IUPAC1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)-6-(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(C5=CCOCC5)nc(N5C6CCC5COC6)n4)cc3)cc2)CC1
InChIInChI=1S/C32H38N8O3/c1-38-14-16-39(17-15-38)26-8-6-25(7-9-26)34-32(41)33-24-4-2-22(3-5-24)29-35-30(23-12-18-42-19-13-23)37-31(36-29)40-27-10-11-28(40)21-43-20-27/h2-9,12,27-28H,10-11,13-21H2,1H3,(H2,33,34,41)
InChIKeyNDLMLALBYLJOIH-UHFFFAOYSA-N
MW582.71 g/mol
LogP4.11
Rot. Bonds6

About 1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)-6-(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-(3,6-dihydro-2H-pyran-4-yl)-6-(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 46884531) has the molecular formula C32H38N8O3 and a molecular weight of 582.71 g/mol. Its IUPAC name is 1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)-6-(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-(3,6-dihydro-2H-pyran-4-yl)-6-(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 CID46884531
Molecular FormulaC32H38N8O3
Molecular Weight582.71 g/mol
Exact Mass582.31
IUPAC Name1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)-6-(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(C5=CCOCC5)nc(N5C6CCC5COC6)n4)cc3)cc2)CC1
InChIInChI=1S/C32H38N8O3/c1-38-14-16-39(17-15-38)26-8-6-25(7-9-26)34-32(41)33-24-4-2-22(3-5-24)29-35-30(23-12-18-42-19-13-23)37-31(36-29)40-27-10-11-28(40)21-43-20-27/h2-9,12,27-28H,10-11,13-21H2,1H3,(H2,33,34,41)
InChIKeyNDLMLALBYLJOIH-UHFFFAOYSA-N
XLogP4.11
TPSA107.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.71
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)-6-(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-(3,6-dihydro-2H-pyran-4-yl)-6-(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-(3,6-dihydro-2H-pyran-4-yl)-6-(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 46884531) is 1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)-6-(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-(3,6-dihydro-2H-pyran-4-yl)-6-(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-(3,6-dihydro-2H-pyran-4-yl)-6-(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(C5=CCOCC5)nc(N5C6CCC5COC6)n4)cc3)cc2)CC1.
What is the InChIKey of 1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)-6-(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 NDLMLALBYLJOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N8O3/c1-38-14-16-39(17-15-38)26-8-6-25(7-9-26)34-32(41)33-24-4-2-22(3-5-24)29-35-30(23-12-18-42-19-13-23)37-31(36-29)40-27-10-11-28(40)21-43-20-27/h2-9,12,27-28H,10-11,13-21H2,1H3,(H2,33,34,41).
What are the key properties of 1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)-6-(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-(3,6-dihydro-2H-pyran-4-yl)-6-(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 582.71 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)-6-(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 46884531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).