1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-(4-piperazin-1-ylphenyl)urea

C30H38N8O3 — CID 46884593

IUPAC1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(oxan-4-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(C2CCOCC2)n1
InChIInChI=1S/C30H38N8O3/c1-21-20-41-19-16-38(21)29-35-27(34-28(36-29)23-10-17-40-18-11-23)22-2-4-24(5-3-22)32-30(39)33-25-6-8-26(9-7-25)37-14-12-31-13-15-37/h2-9,21,23,31H,10-20H2,1H3,(H2,32,33,39)/t21-/m1/s1
InChIKeyGYCIIGYCIFEYFA-OAQYLSRUSA-N
MW558.69 g/mol
LogP3.71
Rot. Bonds6

About 1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-(4-piperazin-1-ylphenyl)urea

1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-(4-piperazin-1-ylphenyl)urea (PubChem CID 46884593) has the molecular formula C30H38N8O3 and a molecular weight of 558.69 g/mol. Its IUPAC name is 1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(oxan-4-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-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-(4-piperazin-1-ylphenyl)urea
PubChem CID46884593
Molecular FormulaC30H38N8O3
Molecular Weight558.69 g/mol
Exact Mass558.31
IUPAC Name1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(oxan-4-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(C2CCOCC2)n1
InChIInChI=1S/C30H38N8O3/c1-21-20-41-19-16-38(21)29-35-27(34-28(36-29)23-10-17-40-18-11-23)22-2-4-24(5-3-22)32-30(39)33-25-6-8-26(9-7-25)37-14-12-31-13-15-37/h2-9,21,23,31H,10-20H2,1H3,(H2,32,33,39)/t21-/m1/s1
InChIKeyGYCIIGYCIFEYFA-OAQYLSRUSA-N
XLogP3.71
TPSA116.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.69
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-(oxan-4-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-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-(4-piperazin-1-ylphenyl)urea (CID 46884593) is 1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(oxan-4-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-(oxan-4-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-(oxan-4-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(C2CCOCC2)n1.
What is the InChIKey of 1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-(4-piperazin-1-ylphenyl)urea?
The InChIKey is GYCIIGYCIFEYFA-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H38N8O3/c1-21-20-41-19-16-38(21)29-35-27(34-28(36-29)23-10-17-40-18-11-23)22-2-4-24(5-3-22)32-30(39)33-25-6-8-26(9-7-25)37-14-12-31-13-15-37/h2-9,21,23,31H,10-20H2,1H3,(H2,32,33,39)/t21-/m1/s1.
What are the key properties of 1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-(4-piperazin-1-ylphenyl)urea?
1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-(4-piperazin-1-ylphenyl)urea has a molecular weight of 558.69 g/mol, XLogP of 3.71, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-(4-piperazin-1-ylphenyl)urea is sourced from PubChem (CID 46884593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).