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

C31H40N8O3 — CID 66585993

IUPAC1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]urea
SMILESC[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(N4CCN[C@@H](C)C4)cc3)cc2)nc(C2CCOCC2)n1
InChIInChI=1S/C31H40N8O3/c1-21-19-38(14-13-32-21)27-9-7-26(8-10-27)34-31(40)33-25-5-3-23(4-6-25)28-35-29(24-11-16-41-17-12-24)37-30(36-28)39-15-18-42-20-22(39)2/h3-10,21-22,24,32H,11-20H2,1-2H3,(H2,33,34,40)/t21-,22+/m0/s1
InChIKeyUCNPFUDUGKMNMX-FCHUYYIVSA-N
MW572.71 g/mol
LogP4.10
Rot. Bonds6

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

1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]urea (PubChem CID 66585993) has the molecular formula C31H40N8O3 and a molecular weight of 572.71 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-[(3S)-3-methylpiperazin-1-yl]phenyl]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-[(3S)-3-methylpiperazin-1-yl]phenyl]urea
PubChem CID66585993
Molecular FormulaC31H40N8O3
Molecular Weight572.71 g/mol
Exact Mass572.32
IUPAC Name1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]urea
SMILESC[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(N4CCN[C@@H](C)C4)cc3)cc2)nc(C2CCOCC2)n1
InChIInChI=1S/C31H40N8O3/c1-21-19-38(14-13-32-21)27-9-7-26(8-10-27)34-31(40)33-25-5-3-23(4-6-25)28-35-29(24-11-16-41-17-12-24)37-30(36-28)39-15-18-42-20-22(39)2/h3-10,21-22,24,32H,11-20H2,1-2H3,(H2,33,34,40)/t21-,22+/m0/s1
InChIKeyUCNPFUDUGKMNMX-FCHUYYIVSA-N
XLogP4.10
TPSA116.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.71
LogP ≤ 54.10
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-[(3S)-3-methylpiperazin-1-yl]phenyl]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-[(3S)-3-methylpiperazin-1-yl]phenyl]urea (CID 66585993) is 1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]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-[(3S)-3-methylpiperazin-1-yl]phenyl]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-[(3S)-3-methylpiperazin-1-yl]phenyl]urea is C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(N4CCN[C@@H](C)C4)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-[(3S)-3-methylpiperazin-1-yl]phenyl]urea?
The InChIKey is UCNPFUDUGKMNMX-FCHUYYIVSA-N. The full InChI is InChI=1S/C31H40N8O3/c1-21-19-38(14-13-32-21)27-9-7-26(8-10-27)34-31(40)33-25-5-3-23(4-6-25)28-35-29(24-11-16-41-17-12-24)37-30(36-28)39-15-18-42-20-22(39)2/h3-10,21-22,24,32H,11-20H2,1-2H3,(H2,33,34,40)/t21-,22+/m0/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-[(3S)-3-methylpiperazin-1-yl]phenyl]urea?
1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]urea has a molecular weight of 572.71 g/mol, XLogP of 4.10, 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-[(3S)-3-methylpiperazin-1-yl]phenyl]urea is sourced from PubChem (CID 66585993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).