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

C31H39N9O3 — CID 46884541

IUPAC1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-(4-piperazin-1-ylphenyl)urea
SMILESC[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(N4CCNCC4)cc3)cc2)nc(N2C3CCC2COC3)n1
InChIInChI=1S/C31H39N9O3/c1-21-18-42-17-16-39(21)29-35-28(36-30(37-29)40-26-10-11-27(40)20-43-19-26)22-2-4-23(5-3-22)33-31(41)34-24-6-8-25(9-7-24)38-14-12-32-13-15-38/h2-9,21,26-27,32H,10-20H2,1H3,(H2,33,34,41)/t21-,26?,27?/m1/s1
InChIKeyFFOSMKDQFMVOLX-QJYLRPAKSA-N
MW585.71 g/mol
LogP3.18
Rot. Bonds6

About 1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(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-[(3R)-3-methylmorpholin-4-yl]-6-(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 46884541) has the molecular formula C31H39N9O3 and a molecular weight of 585.71 g/mol. Its IUPAC name is 1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(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-[(3R)-3-methylmorpholin-4-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-(4-piperazin-1-ylphenyl)urea
PubChem CID46884541
Molecular FormulaC31H39N9O3
Molecular Weight585.71 g/mol
Exact Mass585.32
IUPAC Name1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-(4-piperazin-1-ylphenyl)urea
SMILESC[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(N4CCNCC4)cc3)cc2)nc(N2C3CCC2COC3)n1
InChIInChI=1S/C31H39N9O3/c1-21-18-42-17-16-39(21)29-35-28(36-30(37-29)40-26-10-11-27(40)20-43-19-26)22-2-4-23(5-3-22)33-31(41)34-24-6-8-25(9-7-24)38-14-12-32-13-15-38/h2-9,21,26-27,32H,10-20H2,1H3,(H2,33,34,41)/t21-,26?,27?/m1/s1
InChIKeyFFOSMKDQFMVOLX-QJYLRPAKSA-N
XLogP3.18
TPSA120.01 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.71
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(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-[(3R)-3-methylmorpholin-4-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-(4-piperazin-1-ylphenyl)urea (CID 46884541) is 1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(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-[(3R)-3-methylmorpholin-4-yl]-6-(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-[(3R)-3-methylmorpholin-4-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-(4-piperazin-1-ylphenyl)urea is C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(N4CCNCC4)cc3)cc2)nc(N2C3CCC2COC3)n1.
What is the InChIKey of 1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(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 FFOSMKDQFMVOLX-QJYLRPAKSA-N. The full InChI is InChI=1S/C31H39N9O3/c1-21-18-42-17-16-39(21)29-35-28(36-30(37-29)40-26-10-11-27(40)20-43-19-26)22-2-4-23(5-3-22)33-31(41)34-24-6-8-25(9-7-24)38-14-12-32-13-15-38/h2-9,21,26-27,32H,10-20H2,1H3,(H2,33,34,41)/t21-,26?,27?/m1/s1.
What are the key properties of 1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(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-[(3R)-3-methylmorpholin-4-yl]-6-(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 585.71 g/mol, XLogP of 3.18, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(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 46884541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).