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

C32H40N8O4 — CID 46864999

IUPAC1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea
SMILESC[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)cc2)nc(C2CCOCC2)n1
InChIInChI=1S/C32H40N8O4/c1-22-21-44-20-17-40(22)31-36-28(35-29(37-31)24-11-18-43-19-12-24)23-3-7-26(8-4-23)33-32(42)34-27-9-5-25(6-10-27)30(41)39-15-13-38(2)14-16-39/h3-10,22,24H,11-21H2,1-2H3,(H2,33,34,42)/t22-/m1/s1
InChIKeyXACUZCZRNNOQMH-JOCHJYFZSA-N
MW600.72 g/mol
LogP3.69
Rot. Bonds6

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

1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea (PubChem CID 46864999) has the molecular formula C32H40N8O4 and a molecular weight of 600.72 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-(4-methylpiperazine-1-carbonyl)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-(4-methylpiperazine-1-carbonyl)phenyl]urea
PubChem CID46864999
Molecular FormulaC32H40N8O4
Molecular Weight600.72 g/mol
Exact Mass600.32
IUPAC Name1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea
SMILESC[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)cc2)nc(C2CCOCC2)n1
InChIInChI=1S/C32H40N8O4/c1-22-21-44-20-17-40(22)31-36-28(35-29(37-31)24-11-18-43-19-12-24)23-3-7-26(8-4-23)33-32(42)34-27-9-5-25(6-10-27)30(41)39-15-13-38(2)14-16-39/h3-10,22,24H,11-21H2,1-2H3,(H2,33,34,42)/t22-/m1/s1
InChIKeyXACUZCZRNNOQMH-JOCHJYFZSA-N
XLogP3.69
TPSA125.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.72
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea with MolForge

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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-(4-methylpiperazine-1-carbonyl)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-(4-methylpiperazine-1-carbonyl)phenyl]urea (CID 46864999) is 1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)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-(4-methylpiperazine-1-carbonyl)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-(4-methylpiperazine-1-carbonyl)phenyl]urea is C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCN(C)CC4)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-(4-methylpiperazine-1-carbonyl)phenyl]urea?
The InChIKey is XACUZCZRNNOQMH-JOCHJYFZSA-N. The full InChI is InChI=1S/C32H40N8O4/c1-22-21-44-20-17-40(22)31-36-28(35-29(37-31)24-11-18-43-19-12-24)23-3-7-26(8-4-23)33-32(42)34-27-9-5-25(6-10-27)30(41)39-15-13-38(2)14-16-39/h3-10,22,24H,11-21H2,1-2H3,(H2,33,34,42)/t22-/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-(4-methylpiperazine-1-carbonyl)phenyl]urea?
1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea has a molecular weight of 600.72 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 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-(4-methylpiperazine-1-carbonyl)phenyl]urea is sourced from PubChem (CID 46864999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).