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

C32H39N9O3 — CID 46885274

IUPAC1-[4-[4,6-bis(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-(4-piperazin-1-ylphenyl)urea
SMILESO=C(Nc1ccc(-c2nc(N3C4CCC3COC4)nc(N3C4CCC3COC4)n2)cc1)Nc1ccc(N2CCNCC2)cc1
InChIInChI=1S/C32H39N9O3/c42-32(35-23-5-7-24(8-6-23)39-15-13-33-14-16-39)34-22-3-1-21(2-4-22)29-36-30(40-25-9-10-26(40)18-43-17-25)38-31(37-29)41-27-11-12-28(41)20-44-19-27/h1-8,25-28,33H,9-20H2,(H2,34,35,42)
InChIKeyOLSXUWDWUPKCRO-UHFFFAOYSA-N
MW597.72 g/mol
LogP3.33
Rot. Bonds6

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

1-[4-[4,6-bis(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-(4-piperazin-1-ylphenyl)urea (PubChem CID 46885274) has the molecular formula C32H39N9O3 and a molecular weight of 597.72 g/mol. Its IUPAC name is 1-[4-[4,6-bis(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-(4-piperazin-1-ylphenyl)urea.

Molecular Properties

Compound Name1-[4-[4,6-bis(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-(4-piperazin-1-ylphenyl)urea
PubChem CID46885274
Molecular FormulaC32H39N9O3
Molecular Weight597.72 g/mol
Exact Mass597.32
IUPAC Name1-[4-[4,6-bis(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-(4-piperazin-1-ylphenyl)urea
SMILESO=C(Nc1ccc(-c2nc(N3C4CCC3COC4)nc(N3C4CCC3COC4)n2)cc1)Nc1ccc(N2CCNCC2)cc1
InChIInChI=1S/C32H39N9O3/c42-32(35-23-5-7-24(8-6-23)39-15-13-33-14-16-39)34-22-3-1-21(2-4-22)29-36-30(40-25-9-10-26(40)18-43-17-25)38-31(37-29)41-27-11-12-28(41)20-44-19-27/h1-8,25-28,33H,9-20H2,(H2,34,35,42)
InChIKeyOLSXUWDWUPKCRO-UHFFFAOYSA-N
XLogP3.33
TPSA120.01 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.72
LogP ≤ 53.33
H-Bond Donors ≤ 53
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(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-(4-piperazin-1-ylphenyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4,6-bis(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-(4-piperazin-1-ylphenyl)urea?
The IUPAC name of 1-[4-[4,6-bis(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-(4-piperazin-1-ylphenyl)urea (CID 46885274) is 1-[4-[4,6-bis(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-(4-piperazin-1-ylphenyl)urea.
What is the SMILES notation for 1-[4-[4,6-bis(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-(4-piperazin-1-ylphenyl)urea?
The canonical SMILES for 1-[4-[4,6-bis(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-(4-piperazin-1-ylphenyl)urea is O=C(Nc1ccc(-c2nc(N3C4CCC3COC4)nc(N3C4CCC3COC4)n2)cc1)Nc1ccc(N2CCNCC2)cc1.
What is the InChIKey of 1-[4-[4,6-bis(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-(4-piperazin-1-ylphenyl)urea?
The InChIKey is OLSXUWDWUPKCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N9O3/c42-32(35-23-5-7-24(8-6-23)39-15-13-33-14-16-39)34-22-3-1-21(2-4-22)29-36-30(40-25-9-10-26(40)18-43-17-25)38-31(37-29)41-27-11-12-28(41)20-44-19-27/h1-8,25-28,33H,9-20H2,(H2,34,35,42).
What are the key properties of 1-[4-[4,6-bis(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-(4-piperazin-1-ylphenyl)urea?
1-[4-[4,6-bis(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-(4-piperazin-1-ylphenyl)urea has a molecular weight of 597.72 g/mol, XLogP of 3.33, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4,6-bis(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-(4-piperazin-1-ylphenyl)urea is sourced from PubChem (CID 46885274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).